(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol

C13H15N5O3S — CID 11493502

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol
SMILESCSc1nc2nccn2c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H15N5O3S/c1-22-11-10-12(17-3-2-14-13(17)16-11)18(6-15-10)9-4-7(20)8(5-19)21-9/h2-3,6-9,19-20H,4-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyUEJBJKQMGYDENM-DJLDLDEBSA-N
MW321.36 g/mol
LogP0.44
Rot. Bonds3

About (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol (PubChem CID 11493502) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol
PubChem CID11493502
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol
SMILESCSc1nc2nccn2c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H15N5O3S/c1-22-11-10-12(17-3-2-14-13(17)16-11)18(6-15-10)9-4-7(20)8(5-19)21-9/h2-3,6-9,19-20H,4-5H2,1H3/t7-,8+,9+/m0/s1
InChIKeyUEJBJKQMGYDENM-DJLDLDEBSA-N
XLogP0.44
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol with MolForge

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Related Compounds

3-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[1,2-a]purin-10-one
CID 154701352
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
6-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylimidazo[1,2-c]pyrimidin-5-one
CID 135393654
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
ethane;5-(4-ethyl-5-methylimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176926407
(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176792273
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
(2R,3S,5R)-5-(4-amino-7-methylimidazo[4,5-c]pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10934328
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol (CID 11493502) is (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol is CSc1nc2nccn2c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol?
The InChIKey is UEJBJKQMGYDENM-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-22-11-10-12(17-3-2-14-13(17)16-11)18(6-15-10)9-4-7(20)8(5-19)21-9/h2-3,6-9,19-20H,4-5H2,1H3/t7-,8+,9+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol has a molecular weight of 321.36 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylimidazo[2,1-b]purin-1-yl)oxolan-3-ol is sourced from PubChem (CID 11493502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).