(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol

C12H16FN5O3S — CID 67733104

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
SMILESCC(F)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16FN5O3S/c1-5(13)22-2-6-8(19)9(20)12(21-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1
InChIKeyOQMDZAHXRHBKPR-NRJACJQQSA-N
MW329.36 g/mol
LogP0.08
Rot. Bonds4

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 67733104) has the molecular formula C12H16FN5O3S and a molecular weight of 329.36 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID67733104
Molecular FormulaC12H16FN5O3S
Molecular Weight329.36 g/mol
Exact Mass329.10
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol
SMILESCC(F)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16FN5O3S/c1-5(13)22-2-6-8(19)9(20)12(21-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1
InChIKeyOQMDZAHXRHBKPR-NRJACJQQSA-N
XLogP0.08
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol (CID 67733104) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol is CC(F)SC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is OQMDZAHXRHBKPR-NRJACJQQSA-N. The full InChI is InChI=1S/C12H16FN5O3S/c1-5(13)22-2-6-8(19)9(20)12(21-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 329.36 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-fluoroethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 67733104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).