9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate

C10H14N4O5 — CID 139665696

IUPAC9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
SMILESO.O=c1[nH]cnc2c1ncn2C1CC(O)C(O)C1O
InChIInChI=1S/C10H12N4O4.H2O/c15-5-1-4(7(16)8(5)17)14-3-13-6-9(14)11-2-12-10(6)18;/h2-5,7-8,15-17H,1H2,(H,11,12,18);1H2
InChIKeyILCUWKABJGPMFT-UHFFFAOYSA-N
MW270.25 g/mol
LogP-2.68
Rot. Bonds1

About 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate

9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate (PubChem CID 139665696) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate.

Molecular Properties

Compound Name9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
PubChem CID139665696
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
SMILESO.O=c1[nH]cnc2c1ncn2C1CC(O)C(O)C1O
InChIInChI=1S/C10H12N4O4.H2O/c15-5-1-4(7(16)8(5)17)14-3-13-6-9(14)11-2-12-10(6)18;/h2-5,7-8,15-17H,1H2,(H,11,12,18);1H2
InChIKeyILCUWKABJGPMFT-UHFFFAOYSA-N
XLogP-2.68
TPSA155.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
CID 138394062
9-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
CID 135489906
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905
[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
CID 137241002
9-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-1H-purin-6-one
CID 135511845
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
9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 136599044
9-[(2R,4S)-5-(fluoromethylidene)-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 173342150
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578

Frequently Asked Questions

What is the IUPAC name of 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate?
The IUPAC name of 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate (CID 139665696) is 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate.
What is the SMILES notation for 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate?
The canonical SMILES for 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate is O.O=c1[nH]cnc2c1ncn2C1CC(O)C(O)C1O.
What is the InChIKey of 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate?
The InChIKey is ILCUWKABJGPMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4.H2O/c15-5-1-4(7(16)8(5)17)14-3-13-6-9(14)11-2-12-10(6)18;/h2-5,7-8,15-17H,1H2,(H,11,12,18);1H2.
What are the key properties of 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate?
9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate has a molecular weight of 270.25 g/mol, XLogP of -2.68, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate is sourced from PubChem (CID 139665696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).