9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-6,9-dihydro-3H-purin-6-one

• ChemBase ID: 287044
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)C=C1
• Canonical SMILES: OC[C@H]1O[C@H](C=C1)n1cnc2c1[nH]cnc2=O
• InChI: InChI=1S/C10H10N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/t6-,7+/m0/s1
• InChIKey: TYQPBHYPIRLWKU-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-6,9-dihydro-3H-purin-6-one
• IUPAC Traditional name: 9-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-3H-purin-6-one
• Synonyms: 9-((2R,5S)-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl)-3H-purin-6(9H)-one

Database IDs

• CAS Number: 42867-68-5
• MDL Number: MFCD08704163
• PubChem SID: 180672575
• PubChem CID: 452340

CALCULATED PROPERTIES

• Acid pKa: 6.940348
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.18970773
• LogD (pH = 7.4): -0.7049713
• Log P: -0.17304169
• Molar Refractivity: 59.292 cm^3
• Polarizability: 21.693167 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%