2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione

• ChemBase ID: 206011
• Molecular Formular: C10H13N5O6
• Molecular Mass: 299.24012
• Monoisotopic Mass: 299.08658316
• SMILES: n1(c2c([nH]c1=O)c(=O)[nH]c(n2)N)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1
• InChIKey: FPGSEBKFEJEOSA-UMMCILCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione
• IUPAC Traditional name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione

Database IDs

• PubChem SID: 164261921
• PubChem CID: 65131

CALCULATED PROPERTIES

• Acid pKa: 7.527245
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -3.0428562
• LogD (pH = 7.4): -3.252782
• Log P: -3.0343158
• Molar Refractivity: 74.4041 cm^3
• Polarizability: 25.129889 Å^3
• Polar Surface Area: 169.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds