2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one

C12H13ClN4O2 — CID 156776379

IUPAC2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CC2(CC(O)C2)C1
InChIInChI=1S/C12H13ClN4O2/c13-10-14-5-8-9(16-10)17(11(19)15-8)6-1-12(2-6)3-7(18)4-12/h5-7,18H,1-4H2,(H,15,19)
InChIKeyXNFHSXURMGPAFU-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.25
Rot. Bonds1

About 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one

2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one (PubChem CID 156776379) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one
PubChem CID156776379
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Name2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(Cl)nc2n1C1CC2(CC(O)C2)C1
InChIInChI=1S/C12H13ClN4O2/c13-10-14-5-8-9(16-10)17(11(19)15-8)6-1-12(2-6)3-7(18)4-12/h5-7,18H,1-4H2,(H,15,19)
InChIKeyXNFHSXURMGPAFU-UHFFFAOYSA-N
XLogP1.25
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one
CID 90218285
2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one
CID 168776555
2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 90218330
CID 88981815
CID 88981815
9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
CID 71061374
9-(oxan-4-yl)-7H-purin-8-one
CID 71061782
2-(5-chloropyrazolo[1,5-a]pyridin-3-yl)-9-[(4R)-4-hydroxy-3-oxocyclohexyl]-7H-purin-8-one
CID 144532715
2-(3-hydroxyphenyl)-9-[(3S)-oxolan-3-yl]-7H-purin-8-one
CID 141219402
2-chloro-7-methyl-9-(2-oxaspiro[3.5]nonan-7-yl)purin-8-one
CID 156565107
6-(2-bromoethoxy)-3-(3-hydroxy-3-methylcyclobutyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 169031004
4-cyclopropyl-3-(2,5-dichloropyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 79632743
3-[9-[(1R,3R)-3-hydroxycyclohexyl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123912

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one?
The IUPAC name of 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one (CID 156776379) is 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one is O=c1[nH]c2cnc(Cl)nc2n1C1CC2(CC(O)C2)C1.
What is the InChIKey of 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one?
The InChIKey is XNFHSXURMGPAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c13-10-14-5-8-9(16-10)17(11(19)15-8)6-1-12(2-6)3-7(18)4-12/h5-7,18H,1-4H2,(H,15,19).
What are the key properties of 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one?
2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one has a molecular weight of 280.71 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one is sourced from PubChem (CID 156776379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).