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

C11H14N4O4 — CID 135511845

IUPAC9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1CO[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C11H14N4O4/c16-2-8-7(17)1-6(3-19-8)15-5-14-9-10(15)12-4-13-11(9)18/h4-8,16-17H,1-3H2,(H,12,13,18)/t6-,7-,8+/m0/s1
InChIKeyHZMSUPAAQSMFJH-BIIVOSGPSA-N
MW266.26 g/mol
LogP-1.20
Rot. Bonds2

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

9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one (PubChem CID 135511845) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
PubChem CID135511845
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
SMILESO=c1[nH]cnc2c1ncn2[C@@H]1CO[C@H](CO)[C@@H](O)C1
InChIInChI=1S/C11H14N4O4/c16-2-8-7(17)1-6(3-19-8)15-5-14-9-10(15)12-4-13-11(9)18/h4-8,16-17H,1-3H2,(H,12,13,18)/t6-,7-,8+/m0/s1
InChIKeyHZMSUPAAQSMFJH-BIIVOSGPSA-N
XLogP-1.20
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
CID 135489906
(2S,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxan-3-ol
CID 10611714
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-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 141261243
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
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162130379
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
copper;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;palladium
CID 136593515

Frequently Asked Questions

What is the IUPAC name of 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one?
The IUPAC name of 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one (CID 135511845) is 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one is O=c1[nH]cnc2c1ncn2[C@@H]1CO[C@H](CO)[C@@H](O)C1.
What is the InChIKey of 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one?
The InChIKey is HZMSUPAAQSMFJH-BIIVOSGPSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-2-8-7(17)1-6(3-19-8)15-5-14-9-10(15)12-4-13-11(9)18/h4-8,16-17H,1-3H2,(H,12,13,18)/t6-,7-,8+/m0/s1.
What are the key properties of 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one?
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one has a molecular weight of 266.26 g/mol, XLogP of -1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 135511845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).