chempirical

Adenosine, 2-chloro-, hydrate (2:1)

C10H14ClN5O5CAS 81012-94-4319.70 g/mol

Open in Covalent MOL file
H2NNClNNNOOHOHHOH2O
AlcoholAryl halideEtherPrimary amine

Properties

Molecular formula
C10H14ClN5O5
Molar mass
319.70 g/mol
Exact mass
319.0683 Da
logP
-2.15Crippen estimate
Polar surface area
171.0 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
2
Stereocentres
R, R, S, Rin SMILES atom order

Identifiers

CAS number
81012-94-4
SMILES
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O
InChIKey
CSVJEVDOHIWPDO-GWTDSMLYSA-N
InChI
InChI=1S/C10H12ClN5O4.H2O/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H2/t3-,5-,6-,9-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Adenosine, 2-chloro-, hydrate (2:1)

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

2-Chloroadenosine146-77-094 % similar Clofarabine123318-82-176 % similar (2R,3R,4S,5R)-2-(2,6-Dichloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol13276-52-373 % similar Isoguanosine1818-71-972 % similar 2-Fluoroadenosine146-78-170 % similar Fludarabine21679-14-170 % similar Vidarabine5536-17-466 % similar Adenosine58-61-766 % similar

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

Elsewhere

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