6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol

C12H18N4O4S — CID 87556394

IUPAC6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol
SMILESCCC1(O)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S
InChIInChI=1S/C12H18N4O4S/c1-2-12(19)9-10(13-4-15-12)16(5-14-9)11-8(21)7(18)6(3-17)20-11/h4,6-8,11,17-19,21H,2-3,5H2,1H3/t6-,7-,8-,11-,12?/m1/s1
InChIKeyVRDHPRZGZXZCIP-XRDACOTDSA-N
MW314.37 g/mol
LogP-1.38
Rot. Bonds3

About 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol

6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol (PubChem CID 87556394) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol.

Molecular Properties

Compound Name6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol
PubChem CID87556394
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol
SMILESCCC1(O)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S
InChIInChI=1S/C12H18N4O4S/c1-2-12(19)9-10(13-4-15-12)16(5-14-9)11-8(21)7(18)6(3-17)20-11/h4,6-8,11,17-19,21H,2-3,5H2,1H3/t6-,7-,8-,11-,12?/m1/s1
InChIKeyVRDHPRZGZXZCIP-XRDACOTDSA-N
XLogP-1.38
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol?
The IUPAC name of 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol (CID 87556394) is 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol.
What is the SMILES notation for 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol?
The canonical SMILES for 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol is CCC1(O)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S.
What is the InChIKey of 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol?
The InChIKey is VRDHPRZGZXZCIP-XRDACOTDSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-2-12(19)9-10(13-4-15-12)16(5-14-9)11-8(21)7(18)6(3-17)20-11/h4,6-8,11,17-19,21H,2-3,5H2,1H3/t6-,7-,8-,11-,12?/m1/s1.
What are the key properties of 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol?
6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol has a molecular weight of 314.37 g/mol, XLogP of -1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanyloxolan-2-yl]-8H-purin-6-ol is sourced from PubChem (CID 87556394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).