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

C11H16N4O5S — CID 21118760

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O
InChIInChI=1S/C11H14N4O4S.H2O/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11;/h3-5,7-8,11,16-18H,2H2,1H3;1H2/t5-,7-,8-,11-;/m1./s1
InChIKeyDBJNGORDTSVFFQ-YCSZXMBFSA-N
MW316.34 g/mol
LogP-1.66
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate (PubChem CID 21118760) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
PubChem CID21118760
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O
InChIInChI=1S/C11H14N4O4S.H2O/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11;/h3-5,7-8,11,16-18H,2H2,1H3;1H2/t5-,7-,8-,11-;/m1./s1
InChIKeyDBJNGORDTSVFFQ-YCSZXMBFSA-N
XLogP-1.66
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate 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-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 170220632
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol
CID 3246389
(2R,3S,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
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,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-iodopurin-9-yl)oxolane-3,4-diol
CID 18661222
(2R,3R,4S,5R)-2-[6-(fluoromethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11437567

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate (CID 21118760) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate is CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate?
The InChIKey is DBJNGORDTSVFFQ-YCSZXMBFSA-N. The full InChI is InChI=1S/C11H14N4O4S.H2O/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11;/h3-5,7-8,11,16-18H,2H2,1H3;1H2/t5-,7-,8-,11-;/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate has a molecular weight of 316.34 g/mol, XLogP of -1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol;hydrate is sourced from PubChem (CID 21118760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).