9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one

C10H12N4O3S — CID 136805617

IUPAC9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2C1CSC[C@@H](CO)O1
InChIInChI=1S/C10H12N4O3S/c15-1-6-2-18-3-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7?/m1/s1
InChIKeyQYSGOJUTOOBWML-ULUSZKPHSA-N
MW268.30 g/mol
LogP-0.26
Rot. Bonds2

About 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one

9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one (PubChem CID 136805617) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
PubChem CID136805617
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2C1CSC[C@@H](CO)O1
InChIInChI=1S/C10H12N4O3S/c15-1-6-2-18-3-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7?/m1/s1
InChIKeyQYSGOJUTOOBWML-ULUSZKPHSA-N
XLogP-0.26
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
CID 136826771
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135538743
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135483722

Frequently Asked Questions

What is the IUPAC name of 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one (CID 136805617) is 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2C1CSC[C@@H](CO)O1.
What is the InChIKey of 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one?
The InChIKey is QYSGOJUTOOBWML-ULUSZKPHSA-N. The full InChI is InChI=1S/C10H12N4O3S/c15-1-6-2-18-3-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7?/m1/s1.
What are the key properties of 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one?
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one has a molecular weight of 268.30 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136805617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).