8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one

C11H14N4O6 — CID 173317986

IUPAC8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2nc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c12
InChIInChI=1S/C11H14N4O6/c16-1-3-5(17)6(18)7(19)8(21-3)10-14-4-9(15-10)12-2-13-11(4)20/h2-3,5-8,16-19H,1H2,(H2,12,13,14,15,20)/t3-,5-,6+,7-,8?/m1/s1
InChIKeyQDVMHGWMDCRPOC-IANFNVNHSA-N
MW298.26 g/mol
LogP-2.84
Rot. Bonds2

About 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one

8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one (PubChem CID 173317986) has the molecular formula C11H14N4O6 and a molecular weight of 298.26 g/mol. Its IUPAC name is 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
PubChem CID173317986
Molecular FormulaC11H14N4O6
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2nc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c12
InChIInChI=1S/C11H14N4O6/c16-1-3-5(17)6(18)7(19)8(21-3)10-14-4-9(15-10)12-2-13-11(4)20/h2-3,5-8,16-19H,1H2,(H2,12,13,14,15,20)/t3-,5-,6+,7-,8?/m1/s1
InChIKeyQDVMHGWMDCRPOC-IANFNVNHSA-N
XLogP-2.84
TPSA164.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.26
LogP ≤ 5-2.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 23624109
4-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazin-2-one
CID 135818715
2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1,7-dihydropurin-6-one
CID 137224685
8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one
CID 135915158
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135463452
[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(6-oxo-1,7-dihydropurin-2-yl)amino]phosphonic acid
CID 137191377
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135447112
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135623714
6-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropyrido[2,3-d]pyrimidine-2,7-dione
CID 122543350

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one?
The IUPAC name of 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one (CID 173317986) is 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one?
The canonical SMILES for 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one is O=c1[nH]cnc2nc(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[nH]c12.
What is the InChIKey of 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one?
The InChIKey is QDVMHGWMDCRPOC-IANFNVNHSA-N. The full InChI is InChI=1S/C11H14N4O6/c16-1-3-5(17)6(18)7(19)8(21-3)10-14-4-9(15-10)12-2-13-11(4)20/h2-3,5-8,16-19H,1H2,(H2,12,13,14,15,20)/t3-,5-,6+,7-,8?/m1/s1.
What are the key properties of 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one?
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one has a molecular weight of 298.26 g/mol, XLogP of -2.84, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 173317986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).