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name Structure Reference Source Properties Activities Metabolism

((2R,3S,4R,5R)-5-(3-carbamoylpyridin-1(4H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate

AlkaPlorer ID: AK572867

Synonym: None

IUPAC Name: [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Structure

SMILES: N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1

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InChI: InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1

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InChIKey: XQHMUSRSLNRVGA-TURQNECASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Trypanosoma brucei Trypanosoma Trypanosomatidae Trypanosomatida Kinetoplastea Euglenozoa None Eukaryota

Properties Information

Molecule Weight: 336.237

TPSA？: 163.76999999999998

MolLogP？: -0.8190300000000008

Number of H-Donors: 6

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens L-lactate dehydrogenase A chain IC50 500000.0 nM 10.1021/jm201734r
Homo sapiens L-lactate dehydrogenase A chain Kd 4000000.0 nM 10.1021/jm201734r
Homo sapiens L-lactate dehydrogenase A chain Kd nan None 10.1021/jm201734r
Homo sapiens L-lactate dehydrogenase B chain IC50 nan None 10.1021/jm201734r

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT016778 NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 enzymemap_48398
AKRT016780 NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1>>NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1 MNXR130677
AKRT016783 NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1>>NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1 60820