{[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxy}phosphonic acid

• ChemBase ID: 125464
• Molecular Formular: C6H12N3O8P
• Molecular Mass: 285.148541
• Monoisotopic Mass: 285.03620099
• SMILES: O[C@H]1[C@@H](O)[C@H](NC(=N)NC=O)O[C@@H]1OP(=O)(O)O
• Canonical SMILES: O=CNC(=N)N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H12N3O8P/c7-6(8-1-10)9-4-2(11)3(12)5(16-4)17-18(13,14)15/h1-5,11-12H,(H2,13,14,15)(H3,7,8,9,10)/t2-,3+,4-,5-/m1/s1
• InChIKey: OKXISSDNJVDCJE-KKQCNMDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[(formamidomethanimidoyl)amino]oxolan-2-yl]oxyphosphonic acid
• Synonyms: 5'-Phosphoribosylformylglycinamidine

Database IDs

• CAS Number: 6157-85-3
• PubChem SID: 162219814
• PubChem CID: 71308140; 5462266
• Chemspider ID: 17216355
• Wikipedia Title: 5'-Phosphoribosylformylglycinamidine

CALCULATED PROPERTIES

• Acid pKa: 1.1185569
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -3.5853076
• LogD (pH = 7.4): -6.032863
• Log P: -3.1173398
• Molar Refractivity: 63.2266 cm^3
• Polarizability: 21.667097 Å^3
• Polar Surface Area: 181.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false