chempirical

Abacavir sulfate

C14H20N6O5SCAS 188062-50-2384.41 g/mol

Open in Covalent MOL file
NHNNNOHNHHNOSOHOOH
AlcoholAlkeneSecondary amine

Properties

Molecular formula
C14H20N6O5S
Molar mass
384.41 g/mol
Exact mass
384.1216 Da
logP
0.27Crippen estimate
Polar surface area
177.2 Ų
H-bond donors / acceptors
6 / 7
Rotatable bonds
4
Stereocentres
R, Sin 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
188062-50-2
SMILES
N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH]1.O=S(=O)(O)O
InChIKey
MBFKCGGQTYQTLR-SCYNACPDSA-N
InChI
InChI=1S/C14H18N6O.H2O4S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t8-,10+;/m1./s1

Weigh it out

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

Names and synonyms

10 names
  • 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, sulfate (2:1)
  • 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S-cis)-, sulfate (2:1) (salt)
  • 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, sulfate (2:1) (salt)
  • 1592U89 Sulfate
  • DRG 0257
  • ABC sulfate
  • Abamune
  • Abavir
  • Ziagen
  • Abacavir hemisulfate

Work with Abacavir sulfate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Abacavir136470-78-5Free base

Similar compounds

2-Amino-2′-deoxyadenosine4546-70-735 % similar 2-Amino-6-chloropurine riboside2004-07-134 % similar 2-Aminoadenosine2096-10-834 % similar 2-Amino-3′-O-methyladenosine80791-88-432 % similar Dideoxyguanosine85326-06-332 % similar Penciclovir39809-25-132 % similar Entecavir142217-69-432 % similar Deoxyguanosine961-07-931 % similar

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

Same formula

S-Adenosyl-L-homocysteine979-92-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook