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ITP(3-)

AlkaPlorer ID: AK005638

Synonym: '', 'ITP', "inosine 5'-triphosphate tetraanion", "inosine 5'-triphosphate(3-)", 'Inosine triphosphate', 'inosine triphosphate(4-)', '35908-31-7', 'Inosine tripolyphosphate', 'inosine triphosphate', "2'-inosine-5'-triphosphate", 'inosine triphosphate(3-)', 'ITP trianion', "inosine 5'-triphosphate", 'ITP(4-)', "Inosine 5'-triphosphate", 'ITP tetraanion', "O(5')-(tetrahydroxytriphosphoryl)inosine", 'inosine triphosphate trianion', "inosine 5'-triphosphate trianion"

IUPAC Name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Structure

SMILES: O=C1NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

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InChI: InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

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InChIKey: HAEJPQIATWHALX-KQYNXXCUSA-N

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Reference

PubChem CID: 135398643

CAS: 132-06-9

LOTUS: LTS0228277

Source

Species Genus Family Order Class Phylum Kingdom Domain
Escherichia coli Escherichia Enterobacteriaceae Enterobacterales Gammaproteobacteria Pseudomonadota None Bacteria

Properties Information

Molecule Weight: 508.16600000000005

TPSA？: 273.0799999999999

MolLogP？: -1.9179000000000008

Number of H-Donors: 7

Number of H-Acceptors: 13

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cyclic GMP-AMP synthase Drug metabolism 0.0 % 10.1021/acs.jmedchem.9b01062
Homo sapiens Cyclic GMP-AMP synthase Drug metabolism 2.0 % 10.1021/acs.jmedchem.9b01062
Mus musculus Cyclic GMP-AMP synthase Drug metabolism 0.0 % 10.1021/acs.jmedchem.9b01062
Mus musculus Cyclic GMP-AMP synthase Drug metabolism 6.0 % 10.1021/acs.jmedchem.9b01062
None Unchecked Drug metabolism 0.0 % 10.1021/acs.jmedchem.9b01062
None Unchecked Ratio EC50 13.0 None 10.1021/jm101591j

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT004112 CC(=O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CC(=O)[32S].O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT013096 C[C@@H]1O[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O enzymemap_48709
AKRT013975 C[C@H](OP(=O)(O)O)C(=O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>C[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)O enzymemap_49166
AKRT016524 N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]cnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 enzymemap_48888
AKRT016554 N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(=O)[nH]cnc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O enzymemap_48888
AKRT017243 NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNXR130407
AKRT020849 Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT021719 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT022118 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ATP-DEAMINASE-RXN
AKRT022582 O=C(O)C(=O)C[C@H](O)[C@H](O)CO.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=C(O)C(=O)C[C@H](O)[C@H](O)COP(=O)(O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT023747 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT024193 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O RXN-12481
AKRT024194 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O enzymemap_48495
AKRT024195 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O enzymemap_48492
AKRT024196 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O>>O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O None
AKRT024197 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O ATP-DEAMINASE-RXN
AKRT024198 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O R00720
AKRT024199 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O R00719
AKRT024200 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]1O enzymemap_48334
AKRT024201 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]1O enzymemap_80474
AKRT024202 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O enzymemap_80474
AKRT024203 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O R00723
AKRT024204 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O enzymemap_48492
AKRT024206 O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O enzymemap_48677