2-(hydroxymethyl)-5-[2-(2-methylpropanamido)-6-oxo-6,9-dihydro-3H-purin-9-yl]oxolan-3-yl benzoate

• ChemBase ID: 132047
• Molecular Formular: C21H23N5O6
• Molecular Mass: 441.43722
• Monoisotopic Mass: 441.16483348
• SMILES: CC(C)C(=O)Nc1[nH]c2c(c(=O)n1)ncn2C1CC(C(O1)CO)OC(=O)c1ccccc1
• Canonical SMILES: OCC1OC(CC1OC(=O)c1ccccc1)n1cnc2c1[nH]c(NC(=O)C(C)C)nc2=O
• InChI: InChI=1S/C21H23N5O6/c1-11(2)18(28)24-21-23-17-16(19(29)25-21)22-10-26(17)15-8-13(14(9-27)31-15)32-20(30)12-6-4-3-5-7-12/h3-7,10-11,13-15,27H,8-9H2,1-2H3,(H2,23,24,25,28,29)
• InChIKey: LIOWMNSJEHKBBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-[2-(2-methylpropanamido)-6-oxo-6,9-dihydro-3H-purin-9-yl]oxolan-3-yl benzoate
• IUPAC Traditional name: 2-(hydroxymethyl)-5-[2-(2-methylpropanamido)-6-oxo-3H-purin-9-yl]oxolan-3-yl benzoate
• Synonyms: N2-Isobutyryl-3′-O-benzoyl-2′-deoxyguanosine

Database IDs

• CAS Number: 63660-23-1
• EC Number: 264-386-4
• MDL Number: MFCD00036250
• PubChem SID: 24895971; 162226324
• PubChem CID: 3930058

CALCULATED PROPERTIES

• Acid pKa: 7.205735
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.373168
• LogD (pH = 7.4): 2.0053802
• Log P: 2.3822942
• Molar Refractivity: 111.1442 cm^3
• Polarizability: 42.702652 Å^3
• Polar Surface Area: 144.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/25-36/38
• Safety Statements: 7-24-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H331
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ~98%