(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol

C13H17N5O2S — CID 87441289

IUPAC(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol
SMILESC=CCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1S
InChIInChI=1S/C13H17N5O2S/c1-2-3-4-7-10(21)9(19)13(20-7)18-6-17-8-11(14)15-5-16-12(8)18/h2,5-7,9-10,13,19,21H,1,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeySQGBGLZLIXDBPX-QYVSTXNMSA-N
MW307.38 g/mol
LogP0.93
Rot. Bonds4

About (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol

(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol (PubChem CID 87441289) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol
PubChem CID87441289
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol
SMILESC=CCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1S
InChIInChI=1S/C13H17N5O2S/c1-2-3-4-7-10(21)9(19)13(20-7)18-6-17-8-11(14)15-5-16-12(8)18/h2,5-7,9-10,13,19,21H,1,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKeySQGBGLZLIXDBPX-QYVSTXNMSA-N
XLogP0.93
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
CID 135030783
CID 135030783
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(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
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol (CID 87441289) is (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol is C=CCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1S.
What is the InChIKey of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol?
The InChIKey is SQGBGLZLIXDBPX-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-3-4-7-10(21)9(19)13(20-7)18-6-17-8-11(14)15-5-16-12(8)18/h2,5-7,9-10,13,19,21H,1,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol?
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol has a molecular weight of 307.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-but-3-enyl-4-sulfanyloxolan-3-ol is sourced from PubChem (CID 87441289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).