(1R,9R,10R)-4-methyl-10-[(triphenylmethoxy)methyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one

• ChemBase ID: 179304
• Molecular Formular: C29H26N2O4
• Molecular Mass: 466.52774
• Monoisotopic Mass: 466.18925732
• SMILES: [C@@H]12C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1c(nc(=O)c(c1)C)O2
• Canonical SMILES: O=c1nc2O[C@@H]3C[C@H](n2cc1C)O[C@@H]3COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H26N2O4/c1-20-18-31-26-17-24(35-28(31)30-27(20)32)25(34-26)19-33-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1
• InChIKey: BNYSGZUWMUNZBM-TWJOJJKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10R)-4-methyl-10-[(triphenylmethoxy)methyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.0^2,^7]dodeca-3,6-dien-5-one
• IUPAC Traditional name: (1R,9R,10R)-4-methyl-10-[(triphenylmethoxy)methyl]-8,11-dioxa-2,6-diazatricyclo[7.2.1.0^2,^7]dodeca-3,6-dien-5-one
• Synonyms: 2,3'-Anhydro-1-(2-deoxy-5-O-trityl-.beta.-D-threo-pentofuranosyl)thymine; (2R,3R,5R)-2,3-Dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-2,5-methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one; 5-O-Trityl-2,3'-anhydrothymidine

Database IDs

• CAS Number: 25442-42-6
• PubChem SID: 164235214
• PubChem CID: 10863582

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.8293333
• LogD (pH = 7.4): 5.8293333
• Log P: 5.8293333
• Molar Refractivity: 132.423 cm^3
• Polarizability: 51.340553 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid