(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol

C11H14N4O5S — CID 3246389

IUPAC(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O
InChIInChI=1S/C11H14N4O5S/c1-21-8-6-7(12-3-13-8)15(4-14-6)9-11(18)20-10(17)5(2-16)19-9/h3-5,9-11,16-18H,2H2,1H3/t5-,9+,10+,11-/m0/s1
InChIKeyPWMJKSRDVJZIRU-MYRBVSHRSA-N
MW314.32 g/mol
LogP-0.91
Rot. Bonds3

About (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol

(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol (PubChem CID 3246389) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol.

Molecular Properties

Compound Name(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol
PubChem CID3246389
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol
SMILESCSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O
InChIInChI=1S/C11H14N4O5S/c1-21-8-6-7(12-3-13-8)15(4-14-6)9-11(18)20-10(17)5(2-16)19-9/h3-5,9-11,16-18H,2H2,1H3/t5-,9+,10+,11-/m0/s1
InChIKeyPWMJKSRDVJZIRU-MYRBVSHRSA-N
XLogP-0.91
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-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,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,4S,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54319225
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylsulfanyloxolan-3-ol
CID 157231631
(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
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol?
The IUPAC name of (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol (CID 3246389) is (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol.
What is the SMILES notation for (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol?
The canonical SMILES for (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol is CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O.
What is the InChIKey of (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol?
The InChIKey is PWMJKSRDVJZIRU-MYRBVSHRSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-21-8-6-7(12-3-13-8)15(4-14-6)9-11(18)20-10(17)5(2-16)19-9/h3-5,9-11,16-18H,2H2,1H3/t5-,9+,10+,11-/m0/s1.
What are the key properties of (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol?
(2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol has a molecular weight of 314.32 g/mol, XLogP of -0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-3-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)-1,4-dioxane-2,6-diol is sourced from PubChem (CID 3246389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).