{[(2R,3R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid hydrate

• ChemBase ID: 135600
• Molecular Formular: C10H16N5O8P
• Molecular Mass: 365.236501
• Monoisotopic Mass: 365.07364913
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H](C(C(O1)CO)O)OP(=O)(O)O)N.O
• Canonical SMILES: OCC1O[C@H]([C@@H](C1O)OP(=O)(O)O)n1cnc2c1ncnc2N.O
• InChI: InChI=1S/C10H14N5O7P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1H2/t4?,6?,7-,10-;/m1./s1
• InChIKey: BBXMFUFOKBXSGD-KOUZJSEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid hydrate
• IUPAC Traditional name: [(2R,3R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid hydrate
• Synonyms: Adenosine 2′-monophosphate hemihydrate; 腺苷-2′-磷酸 半水合物

Database IDs

• CAS Number: 81012-86-4
• PubChem SID: 162229874
• PubChem CID: 71309328

CALCULATED PROPERTIES

• Acid pKa: 0.68354994
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -4.8893466
• LogD (pH = 7.4): -6.2041807
• Log P: -5.2996483
• Molar Refractivity: 74.0685 cm^3
• Polarizability: 29.089455 Å^3
• Polar Surface Area: 186.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H14N5O7P · 0.5H2O