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

C11H14N4O5 — CID 136716934

IUPAC9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
SMILESCO[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7+,8-,11-/m0/s1
InChIKeyHPHXOIULGYVAKW-YRCUVVFSSA-N
MW282.26 g/mol
LogP-1.61
Rot. Bonds3

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

9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136716934) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
PubChem CID136716934
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
SMILESCO[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]cnc21
InChIInChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7+,8-,11-/m0/s1
InChIKeyHPHXOIULGYVAKW-YRCUVVFSSA-N
XLogP-1.61
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
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-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
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)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene
CID 162081373

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (CID 136716934) is 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is CO[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]cnc21.
What is the InChIKey of 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is HPHXOIULGYVAKW-YRCUVVFSSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-19-8-7(17)5(2-16)20-11(8)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7+,8-,11-/m0/s1.
What are the key properties of 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 282.26 g/mol, XLogP of -1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136716934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).