Abacavir sulfate

C14H20N6O5SCAS 188062-50-2384.41 g/mol

Open in Covalent MOL file
NHNNNOHNHHNOSOOHHO
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.

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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