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name Structure Reference Source Properties Activities Metabolism

Deoxyinosine

AlkaPlorer ID: AK002493

Synonym: None

IUPAC Name: 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Structure

SMILES: OC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)C[C@@H]1O

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InChI: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

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InChIKey: VGONTNSXDCQUGY-RRKCRQDMSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Mus musculus Mus Muridae Rodentia Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 252.23

TPSA？: 113.52

MolLogP？: -0.8274000000000001

Number of H-Donors: 3

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Adenosine deaminase Ki 150000.0 nM 10.1021/jm00389a015
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 1778.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 12589.3 nM None
Homo sapiens Vitamin D receptor Potency 8912.5 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014852 Cc1c[nH]c(=O)[nH]c1=O.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O RXN-22630
AKRT015102 Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.O=c1[nH]cnc2nc[nH]c12>>OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O RXN-22630
AKRT021026 Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR131624
AKRT021117 Nc1nc2[nH]cnc2c(=O)[nH]1.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 RXN-22627
AKRT021118 Nc1nc2[nH]cnc2c(=O)[nH]1.OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 RXN-22627
AKRT021554 Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.O=c1[nH]cnc2nc[nH]c12>>OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O RXN-22627
AKRT021621 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR131047
AKRT021622 Nc1ncnc2[nH]cnc12.O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2nc[nH]c12 MNXR131047
AKRT022049 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]1C[C@H](O)[C@@H](CO)O1>>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]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 None
AKRT022224 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 R02556
AKRT022225 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O ADDALT-RXN
AKRT023855 O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1.O=c1[nH]cnc2[nH]cnc12>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 R02748
AKRT023873 O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=c1[nH]cnc2nc[nH]c12>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MNXR136569
AKRT024169 O=c1[nH]cnc2[nH]cnc12.O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 enzymemap_38432
AKRT024208 O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=C(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@@H]1O enzymemap_7122
AKRT024209 O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1 R02748
AKRT024210 O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2[nH]cnc12 R02748
AKRT024211 O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 enzymemap_43232
AKRT024213 O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1>>O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 29383
AKRT024833 OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>O=CC[C@H](O)[C@H](O)CO RXN-20657
AKRT024834 OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>O=P(O)(O)O[C@@H]1C[C@H](O)[C@@H](CO)O1 DEOXYINOPHOSPHOR-RXN
AKRT024835 OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O>>O=c1[nH]cnc2nc[nH]c12 DEOXYINOPHOSPHOR-RXN