(1S,9R)-10,14-dioxa-2,3,5,7-tetraazatetracyclo[6.4.1.19,12.02,6]tetradeca-3,5-dien-8-ol

• ChemBase ID: 183703
• Molecular Formular: C8H10N4O3
• Molecular Mass: 210.19
• Monoisotopic Mass: 210.0752902
• SMILES: c12NC3(C[C@@H](n1ncn2)C1O[C@H]3OC1)O
• Canonical SMILES: OC12C[C@H](C3O[C@H]2OC3)n2c(N1)ncn2
• InChI: InChI=1S/C8H10N4O3/c13-8-1-4(5-2-14-6(8)15-5)12-7(11-8)9-3-10-12/h3-6,13H,1-2H2,(H,9,10,11)/t4-,5?,6+,8?/m0/s1
• InChIKey: CKPZNYOUMUEEAZ-BUEWLAHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-10,14-dioxa-2,3,5,7-tetraazatetracyclo[6.4.1.1^9,^1^2.0^2,^6]tetradeca-3,5-dien-8-ol
• IUPAC Traditional name: (1S,9R)-10,14-dioxa-2,3,5,7-tetraazatetracyclo[6.4.1.1^9,^1^2.0^2,^6]tetradeca-3,5-dien-8-ol

Database IDs

• PubChem SID: 164239613
• PubChem CID: 5284776

CALCULATED PROPERTIES

• Acid pKa: 10.6587925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.15309307
• LogD (pH = 7.4): -0.15138544
• Log P: -0.15111312
• Molar Refractivity: 59.6499 cm^3
• Polarizability: 18.39985 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds