chempirical

(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

C29H26N2O4CAS 25442-42-6466.54 g/mol

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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

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

4 names
  • 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)-2,3-Dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-2,5-methano-5H,9H-pyrimido[2,1-B][1,5,3]dioxazepin-9-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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