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

C12H16N4O6S — CID 136713997

IUPAC2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
SMILESCSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N4O6S/c1-23-12-14-9-5(10(21)15-12)13-3-16(9)11-8(20)7(19)6(18)4(2-17)22-11/h3-4,6-8,11,17-20H,2H2,1H3,(H,14,15,21)/t4-,6-,7+,8-,11-/m1/s1
InChIKeyYUYHWVWEDABSBD-KIEKWIABSA-N
MW344.35 g/mol
LogP-2.19
Rot. Bonds3

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

2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one (PubChem CID 136713997) has the molecular formula C12H16N4O6S and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
PubChem CID136713997
Molecular FormulaC12H16N4O6S
Molecular Weight344.35 g/mol
Exact Mass344.08
IUPAC Name2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
SMILESCSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N4O6S/c1-23-12-14-9-5(10(21)15-12)13-3-16(9)11-8(20)7(19)6(18)4(2-17)22-11/h3-4,6-8,11,17-20H,2H2,1H3,(H,14,15,21)/t4-,6-,7+,8-,11-/m1/s1
InChIKeyYUYHWVWEDABSBD-KIEKWIABSA-N
XLogP-2.19
TPSA153.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one (CID 136713997) is 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one is CSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one?
The InChIKey is YUYHWVWEDABSBD-KIEKWIABSA-N. The full InChI is InChI=1S/C12H16N4O6S/c1-23-12-14-9-5(10(21)15-12)13-3-16(9)11-8(20)7(19)6(18)4(2-17)22-11/h3-4,6-8,11,17-20H,2H2,1H3,(H,14,15,21)/t4-,6-,7+,8-,11-/m1/s1.
What are the key properties of 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one?
2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one has a molecular weight of 344.35 g/mol, XLogP of -2.19, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136713997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).