chempirical

(2R,3R,5R)-8-Methyl-3-((trityloxy)methyl)-2,3-dihydro-2,5-methanopyrimido[2,1-b][1,5,3]dioxazepin-9(5H)-one

C29H26N2O4CAS 25442-42-6466.54 g/mol

Open in Covalent MOL file
NNOOOO
Ether

Properties

Molecular formula
C29H26N2O4
Molar mass
466.54 g/mol
Exact mass
466.1893 Da
Melting point
229–230 °C
logP
4.61Crippen estimate
Polar surface area
62.6 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
6
Stereocentres
R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
25442-42-6
SMILES
Cc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey
BNYSGZUWMUNZBM-TWJOJJKGSA-N
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

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Names and synonyms

5 names
  • (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
  • 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-, (2R,3R,5R)-
  • 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(trityloxy)methyl]-
  • 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-, [2R-(2α,3β,5α)]-
  • Thymine, 2,3′-anhydro-1-(2-deoxy-5-O-trityl-β-D-threo-pentofuranosyl)-

Work with (2R,3R,5R)-8-Methyl-3-((trityloxy)methyl)-2,3-dihydro-2,5-methanopyrimido[2,1-b][1,5,3]dioxazepin-9(5H)-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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