9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one

• ChemBase ID: 302391
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: c1nc2c(n1[C@H]1C[C@H]([C@H](O1)CO)O)[nH]c(=N)[nH]c2=O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)n1cnc2c1[nH]c(=N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,6-/m1/s1
• InChIKey: YKBGVTZYEHREMT-HSUXUTPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
• IUPAC Traditional name: 9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-1,3-dihydropurin-6-one
• Synonyms: 9-(2-Deoxy-beta-D-ribofuranosyl)guanine hydrate; Guanine-2'-deoxyriboside hydrate; 2'-Deoxyguanosine hydrate; 2'-脱氧鸟苷水合物

Database IDs

• CAS Number: 961-07-9
• EC Number: 213-505-8
• MDL Number: MFCD00150760
• Beilstein Number: 39814

CALCULATED PROPERTIES

• Acid pKa: 10.24975
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.89312536
• LogD (pH = 7.4): -0.8935862
• Log P: -0.89303267
• Molar Refractivity: 73.1698 cm^3
• Polarizability: 23.632704 Å^3
• Polar Surface Area: 132.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: -32 (c=0.5 in water)

Safety Information

• RTECS: MF8760000
• TSCA Listed: 是

Product Information

• Purity: 99%