9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

C16H18N6O3 — CID 71061374

IUPAC9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCC[C@H](O)C3)c2n1
InChIInChI=1S/C16H18N6O3/c23-10-4-1-3-9(7-10)22-13-12(20-16(22)25)8-18-15(21-13)19-11-5-2-6-17-14(11)24/h2,5-6,8-10,23H,1,3-4,7H2,(H,17,24)(H,20,25)(H,18,19,21)/t9-,10+/m1/s1
InChIKeyAMYVYKVEHRUCPS-ZJUUUORDSA-N
MW342.36 g/mol
LogP1.03
Rot. Bonds3

About 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71061374) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71061374
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCC[C@H](O)C3)c2n1
InChIInChI=1S/C16H18N6O3/c23-10-4-1-3-9(7-10)22-13-12(20-16(22)25)8-18-15(21-13)19-11-5-2-6-17-14(11)24/h2,5-6,8-10,23H,1,3-4,7H2,(H,17,24)(H,20,25)(H,18,19,21)/t9-,10+/m1/s1
InChIKeyAMYVYKVEHRUCPS-ZJUUUORDSA-N
XLogP1.03
TPSA128.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 123299577
CID 88981815
CID 88981815
2-[(2-methoxy-3-pyridinyl)amino]-9-piperidin-4-yl-7H-purin-8-one
CID 141352684
3-[9-[(1R,3R)-3-hydroxycyclohexyl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123912
3-[[4-[[4-[(3-hydroxypiperidin-1-yl)sulfonylmethyl]cyclohexyl]amino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
CID 71498553
2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one
CID 71062086
7-[(1R,3S)-3-hydroxycyclohexyl]-1-methyl-5H-imidazo[4,5-f]indazol-6-one
CID 170021990
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
2-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 90218239
1-[(1R,3S)-3-hydroxycyclohexyl]-3-(propan-2-ylamino)pyridin-2-one
CID 139373382
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944
3-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67277690

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71061374) is 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCC[C@H](O)C3)c2n1.
What is the InChIKey of 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is AMYVYKVEHRUCPS-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H18N6O3/c23-10-4-1-3-9(7-10)22-13-12(20-16(22)25)8-18-15(21-13)19-11-5-2-6-17-14(11)24/h2,5-6,8-10,23H,1,3-4,7H2,(H,17,24)(H,20,25)(H,18,19,21)/t9-,10+/m1/s1.
What are the key properties of 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 342.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).