(2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol

C12H19N5O3S — CID 154145679

IUPAC(2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESCC1=NC(C)(N)C2=NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3S)C2=N1
InChIInChI=1S/C12H19N5O3S/c1-5-15-10-9(12(2,13)16-5)14-4-17(10)11-8(21)7(19)6(3-18)20-11/h6-8,11,18-19,21H,3-4,13H2,1-2H3/t6-,7-,8-,11-,12?/m1/s1
InChIKeyUZCSFHQLNPUZQP-XRDACOTDSA-N
MW313.38 g/mol
LogP-1.42
Rot. Bonds2

About (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol

(2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol (PubChem CID 154145679) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
PubChem CID154145679
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name(2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol
SMILESCC1=NC(C)(N)C2=NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3S)C2=N1
InChIInChI=1S/C12H19N5O3S/c1-5-15-10-9(12(2,13)16-5)14-4-17(10)11-8(21)7(19)6(3-18)20-11/h6-8,11,18-19,21H,3-4,13H2,1-2H3/t6-,7-,8-,11-,12?/m1/s1
InChIKeyUZCSFHQLNPUZQP-XRDACOTDSA-N
XLogP-1.42
TPSA116.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-1.42
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 (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol (CID 154145679) is (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol is CC1=NC(C)(N)C2=NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3S)C2=N1.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
The InChIKey is UZCSFHQLNPUZQP-XRDACOTDSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-5-15-10-9(12(2,13)16-5)14-4-17(10)11-8(21)7(19)6(3-18)20-11/h6-8,11,18-19,21H,3-4,13H2,1-2H3/t6-,7-,8-,11-,12?/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol?
(2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol has a molecular weight of 313.38 g/mol, XLogP of -1.42, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-amino-2,6-dimethyl-8H-purin-9-yl)-2-(hydroxymethyl)-4-sulfanyloxolan-3-ol is sourced from PubChem (CID 154145679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).