chempirical

5'-DMT-Bz-rA

C38H35N5O7CAS 81246-82-4673.73 g/mol

Open in Covalent MOL file
OOOONNNNNHOOHHO
AlcoholAmideEther

Properties

Molecular formula
C38H35N5O7
Molar mass
673.73 g/mol
Exact mass
673.2536 Da
logP
4.72Crippen estimate
Polar surface area
150.1 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
11
Stereocentres
R, S, 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
81246-82-4
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)O)O
InChIKey
QPHBEJADZCSKCY-GONXPTGJSA-N
InChI
InChI=1S/C38H35N5O7/c1-47-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(48-2)20-16-27)49-21-30-32(44)33(45)37(50-30)43-23-41-31-34(39-22-40-35(31)43)42-36(46)24-9-5-3-6-10-24/h3-20,22-23,30,32-33,37,44-45H,21H2,1-2H3,(H,39,40,42,46)/t30-,32-,33-,37-/m1/s1

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Names and synonyms

1 names
  • 5'-Dmt-ribo adenosine (N-bz)

Work with 5'-DMT-Bz-rA

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

Similar compounds

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

Elsewhere

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