HIT ID: HIT219152513
Cas No:
分子式: C24H28N7NaO14P2
分子量: 723.46
常用名: sodium 3-carbamoyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(prop-2-yn-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium
常用名: sodium 3-carbamoyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(prop-2-yn-1-ylamino)purin-9-yl]oxolan-2-yl]methyl phosphonato}oxy(oxido)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: sodium 3-carbamoyl-1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(prop-2-yn-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium
IUPAC: sodium 3-carbamoyl-1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(prop-2-yn-1-yl)amino]-9H-purin-9-yl}oxolan-2-yl]methyl phosphonato}oxy)(oxido)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium
SMILES: [Na+].NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NCC#C)ncnc23)[C@@H](O)[C@H]1O
SMILES: [Na+].NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(NCC#C)ncnc23)[C@@H](O)[C@H]1O
InChI key: CQSFKADTXQUIMC-RGINARMRSA-M
