(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol

C12H16N4O3S — CID 170220632

IUPAC(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2cnc3c(SC)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O3S/c1-3-6-8(17)9(18)12(19-6)16-5-15-7-10(16)13-4-14-11(7)20-2/h4-6,8-9,12,17-18H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
InChIKeyPTCVGDXRGNVXRN-WOUKDFQISA-N
MW296.35 g/mol
LogP0.58
Rot. Bonds3

About (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol (PubChem CID 170220632) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
PubChem CID170220632
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
SMILESCC[C@H]1O[C@@H](n2cnc3c(SC)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O3S/c1-3-6-8(17)9(18)12(19-6)16-5-15-7-10(16)13-4-14-11(7)20-2/h4-6,8-9,12,17-18H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1
InChIKeyPTCVGDXRGNVXRN-WOUKDFQISA-N
XLogP0.58
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
CID 21118760
(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol
CID 3246389
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-propylpurin-9-yl)oxolane-3,4-diol
CID 57398955
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(2R,5R)-2-(hydroxymethyl)-5-[6-(3-methyl-1-phosphorosobut-2-en-2-yl)sulfanylpurin-9-yl]oxolane-3,4-diol
CID 134975327
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol (CID 170220632) is (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol is CC[C@H]1O[C@@H](n2cnc3c(SC)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is PTCVGDXRGNVXRN-WOUKDFQISA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-3-6-8(17)9(18)12(19-6)16-5-15-7-10(16)13-4-14-11(7)20-2/h4-6,8-9,12,17-18H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 296.35 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 170220632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).