N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide

• ChemBase ID: 132516
• Molecular Formular: C14H19N5O5
• Molecular Mass: 337.33116
• Monoisotopic Mass: 337.13861873
• SMILES: CC(C)C(=O)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
• InChI: InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1
• InChIKey: SIDXEQFMTMICKG-DJLDLDEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-methylpropanamide
• Synonyms: N2-Isobutyryl-2′-deoxyguanosine; N2-异丁酰基-2′-脱氧鸟苷

Database IDs

• CAS Number: 68892-42-2
• MDL Number: MFCD00010060
• Beilstein Number: 4561317
• PubChem SID: 24881143; 162226793
• PubChem CID: 688078

CALCULATED PROPERTIES

• Acid pKa: 9.027746
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.6307341
• LogD (pH = 7.4): -0.639566
• Log P: -0.63061637
• Molar Refractivity: 81.7556 cm^3
• Polarizability: 31.034784 Å^3
• Polar Surface Area: 138.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C14H19N5O5