2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-1H-purin-6-one hydrate

• ChemBase ID: 287212
• Molecular Formular: C12H17N5O4
• Molecular Mass: 295.29448
• Monoisotopic Mass: 295.12805405
• SMILES: O=c1[nH]c(N)nc2c1ncn2[C@@H]1C(=C)[C@H](CO)[C@@H](O)C1.O
• Canonical SMILES: OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1nc(N)[nH]c2=O.O
• InChI: InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1
• InChIKey: YXPVEXCTPGULBZ-WQYNNSOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-1H-purin-6-one hydrate
• IUPAC Traditional name: entecavir (anhydrous) hydrate
• Synonyms: Entecavir hydrate

Database IDs

• CAS Number: 209216-23-9
• MDL Number: MFCD09754448
• PubChem SID: 180672743
• PubChem CID: 16052026

CALCULATED PROPERTIES

• Acid pKa: 10.16698
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9623985
• LogD (pH = 7.4): -1.9629238
• Log P: -1.96227
• Molar Refractivity: 71.4342 cm^3
• Polarizability: 26.239368 Å^3
• Polar Surface Area: 125.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%