chempirical

Cidofovir hydrate

C8H18N3O8PCAS 149394-66-1315.22 g/mol

Open in Covalent MOL file
HNNOHOPOHOOHOHNH2OH2O
AlcoholEtherPhenolPhosphonate

Properties

Molecular formula
C8H18N3O8P
Molar mass
315.22 g/mol
Exact mass
315.0832 Da
logP
-3.07Crippen estimate
Polar surface area
211.9 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
6
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
149394-66-1
SMILES
N=c1ccn(C[C@@H](CO)OCP(=O)(O)O)c(O)n1.O.O
InChIKey
FPKARFMSZDBYQF-ILKKLZGPSA-N
InChI
InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1

Weigh it out

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

Names and synonyms

3 names
  • Phosphonic acid, P-[[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, hydrate (1:2)
  • Phosphonic acid, [[2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, dihydrate, (S)-
  • Phosphonic acid, [[(S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, dihydrate

Work with Cidofovir hydrate

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

Cidofovir113852-37-294 % similar Dideoxycytidine7481-89-245 % similar 3′-Cmp84-52-640 % similar 2′-Cytidylic acid85-94-940 % similar 2′,3′-Dideoxycytidine 5′-monophosphate104086-76-239 % similar Lamivudine134678-17-438 % similar Cytarabine147-94-438 % similar Cytidine65-46-338 % similar

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

Elsewhere

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