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

C11H14N4O4S — CID 135513860

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
SMILESCS[13c]1[15n]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[15nH]1
InChIInChI=1S/C11H14N4O4S/c1-20-11-13-9-8(10(18)14-11)12-4-15(9)7-2-5(17)6(3-16)19-7/h4-7,16-17H,2-3H2,1H3,(H,13,14,18)/t5-,6+,7+/m0/s1/i11+1,13+1,14+1
InChIKeyHXERMBGKTHREBB-ZOEUXYPKSA-N
MW301.30 g/mol
LogP-0.52
Rot. Bonds3

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

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one (PubChem CID 135513860) has the molecular formula C11H14N4O4S and a molecular weight of 301.30 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
PubChem CID135513860
Molecular FormulaC11H14N4O4S
Molecular Weight301.30 g/mol
Exact Mass301.07
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
SMILESCS[13c]1[15n]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[15nH]1
InChIInChI=1S/C11H14N4O4S/c1-20-11-13-9-8(10(18)14-11)12-4-15(9)7-2-5(17)6(3-16)19-7/h4-7,16-17H,2-3H2,1H3,(H,13,14,18)/t5-,6+,7+/m0/s1/i11+1,13+1,14+1
InChIKeyHXERMBGKTHREBB-ZOEUXYPKSA-N
XLogP-0.52
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one with MolForge

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Related Compounds

2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
CID 136713997
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(1-morpholin-4-ylethylideneamino)-1H-purin-6-one
CID 136994849
9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
CID 135471436
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
2-[[(2R)-2-hydroxy-2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]ethyl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136825416
9-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 57169553

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one (CID 135513860) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one is CS[13c]1[15n]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[15nH]1.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one?
The InChIKey is HXERMBGKTHREBB-ZOEUXYPKSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-20-11-13-9-8(10(18)14-11)12-4-15(9)7-2-5(17)6(3-16)19-7/h4-7,16-17H,2-3H2,1H3,(H,13,14,18)/t5-,6+,7+/m0/s1/i11+1,13+1,14+1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one has a molecular weight of 301.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one is sourced from PubChem (CID 135513860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).