(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-5-ol

• ChemBase ID: 73281
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [C@H]1([C@H]([C@H]2[C@@H](O1)n1c(O2)nc(=N)cc1)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1
• InChI: InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1
• InChIKey: BBDAGFIXKZCXAH-CCXZUQQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-5-ol
• IUPAC Traditional name: (2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-5-ol
• Synonyms: Cyclocytidine

Database IDs

• CAS Number: 31698-14-3
• PubChem SID: 162038201
• PubChem CID: 25051

CALCULATED PROPERTIES

• Acid pKa: 12.978742
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2794793
• LogD (pH = 7.4): -1.189257
• Log P: -1.1879754
• Molar Refractivity: 62.4472 cm^3
• Polarizability: 20.28107 Å^3
• Polar Surface Area: 98.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2056

Research Area: Metabolic Disease
Biological Activity: