(2S,4S,5S,6R)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol hydrochloride

• ChemBase ID: 119636
• Molecular Formular: C9H12ClN3O4
• Molecular Mass: 261.66228
• Monoisotopic Mass: 261.05163356
• SMILES: c12n([C@@H]3[C@H](O2)[C@H]([C@@H](O3)CO)O)ccc(=N)n1.Cl
• Canonical SMILES: OC[C@@H]1O[C@H]2[C@@H]([C@H]1O)Oc1n2ccc(=N)n1.Cl
• InChI: InChI=1S/C9H11N3O4.ClH/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;1H/t4-,6-,7+,8-;/m0./s1
• InChIKey: KZOWNALBTMILAP-QFSSJCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S,6R)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^2,^6]dodeca-8,11-dien-5-ol hydrochloride
• IUPAC Traditional name: (2S,4S,5S,6R)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^2,^6]dodeca-8,11-dien-5-ol hydrochloride
• Synonyms: (2S,3S,3aR,9aS)-2-(hydroxymethyl)-6-imino-3,3a,6,9a-tetrahydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride

Database IDs

• PubChem SID: 162107706
• PubChem CID: 16667703

CALCULATED PROPERTIES

• Acid pKa: 12.978742
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1883035
• LogD (pH = 7.4): -1.1879807
• 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

Product Information

• Salt Data: HCl