9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one

C10H12N4O2S — CID 135538743

IUPAC9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)S1
InChIInChI=1S/C10H12N4O2S/c15-3-6-1-2-7(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+/m0/s1
InChIKeyGOQUUHRTFOHDLI-NKWVEPMBSA-N
MW252.30 g/mol
LogP0.51
Rot. Bonds2

About 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one

9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (PubChem CID 135538743) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
PubChem CID135538743
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)S1
InChIInChI=1S/C10H12N4O2S/c15-3-6-1-2-7(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+/m0/s1
InChIKeyGOQUUHRTFOHDLI-NKWVEPMBSA-N
XLogP0.51
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[(2S,3S,5S)-3-azido-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135511279
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,5R)-2-(hydroxymethyl)-1,3-oxaselenolan-5-yl]-1H-purin-6-one
CID 136826771
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
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-[(1R,4R)-3-fluoro-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135510354

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one (CID 135538743) is 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)S1.
What is the InChIKey of 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
The InChIKey is GOQUUHRTFOHDLI-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H12N4O2S/c15-3-6-1-2-7(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+/m0/s1.
What are the key properties of 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one?
9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one has a molecular weight of 252.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135538743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).