HIT ID: HIT212710626
Cas No: 41600-13-9
分子式: C25H29N9O8
分子量: 583.562
常用名: Methotrexate Diglutamate
氢键受体数 (HBA): 15
氢键供体数 (HBD): 7
LogP: -1.145961
IUPAC: (2S)-2-[(4S)-4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanamido]pentanedioic acid
IUPAC: (2S)-2-[(4S)-4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanamido]pentanedioic acid
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
InChI key: PIHMDTSRKDVWKE-HOTGVXAUSA-N