9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one

C10H12N4O4S — CID 141261243

IUPAC9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](S)[C@H]1O
InChIInChI=1S/C10H12N4O4S/c15-1-4-7(19)6(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16,19H,1H2,(H,11,12,17)/t4-,6-,7-,10-/m1/s1
InChIKeyZWYGZBDKLGNUHK-KQYNXXCUSA-N
MW284.30 g/mol
LogP-1.33
Rot. Bonds2

About 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one

9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one (PubChem CID 141261243) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
PubChem CID141261243
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC Name9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](S)[C@H]1O
InChIInChI=1S/C10H12N4O4S/c15-1-4-7(19)6(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16,19H,1H2,(H,11,12,17)/t4-,6-,7-,10-/m1/s1
InChIKeyZWYGZBDKLGNUHK-KQYNXXCUSA-N
XLogP-1.33
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737
9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137234538

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one (CID 141261243) is 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](S)[C@H]1O.
What is the InChIKey of 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is ZWYGZBDKLGNUHK-KQYNXXCUSA-N. The full InChI is InChI=1S/C10H12N4O4S/c15-1-4-7(19)6(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16,19H,1H2,(H,11,12,17)/t4-,6-,7-,10-/m1/s1.
What are the key properties of 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one?
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 284.30 g/mol, XLogP of -1.33, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 141261243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).