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

C12H16N6O7 — CID 135457385

IUPAC[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
SMILESNC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N6O7/c13-11(24)17-12-15-8-4(9(23)16-12)14-2-18(8)10-7(22)6(21)5(20)3(1-19)25-10/h2-3,5-7,10,19-22H,1H2,(H4,13,15,16,17,23,24)/t3-,5+,6+,7-,10-/m1/s1
InChIKeyKNIZDNXAWBIAFD-SEXAQLQKSA-N
MW356.30 g/mol
LogP-3.42
Rot. Bonds3

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

[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea (PubChem CID 135457385) has the molecular formula C12H16N6O7 and a molecular weight of 356.30 g/mol. Its IUPAC name is [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea.

Molecular Properties

Compound Name[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
PubChem CID135457385
Molecular FormulaC12H16N6O7
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
SMILESNC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C12H16N6O7/c13-11(24)17-12-15-8-4(9(23)16-12)14-2-18(8)10-7(22)6(21)5(20)3(1-19)25-10/h2-3,5-7,10,19-22H,1H2,(H4,13,15,16,17,23,24)/t3-,5+,6+,7-,10-/m1/s1
InChIKeyKNIZDNXAWBIAFD-SEXAQLQKSA-N
XLogP-3.42
TPSA208.84 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 5-3.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea with MolForge

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Related Compounds

N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
CID 135912817
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
[[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136749070
3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 169275383
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 [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea?
The IUPAC name of [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea (CID 135457385) is [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea.
What is the SMILES notation for [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea?
The canonical SMILES for [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea is NC(=O)Nc1nc2c(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 [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea?
The InChIKey is KNIZDNXAWBIAFD-SEXAQLQKSA-N. The full InChI is InChI=1S/C12H16N6O7/c13-11(24)17-12-15-8-4(9(23)16-12)14-2-18(8)10-7(22)6(21)5(20)3(1-19)25-10/h2-3,5-7,10,19-22H,1H2,(H4,13,15,16,17,23,24)/t3-,5+,6+,7-,10-/m1/s1.
What are the key properties of [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea?
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea has a molecular weight of 356.30 g/mol, XLogP of -3.42, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea is sourced from PubChem (CID 135457385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).