9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one

C19H23N5O2 — CID 10807987

IUPAC9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one
SMILESCc1nc2c(=O)n(C)c(N[C@@H]3CCC[C@H]3O)nc2n1Cc1ccccc1
InChIInChI=1S/C19H23N5O2/c1-12-20-16-17(24(12)11-13-7-4-3-5-8-13)22-19(23(2)18(16)26)21-14-9-6-10-15(14)25/h3-5,7-8,14-15,25H,6,9-11H2,1-2H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyDBOZQDMIBCKWTO-HUUCEWRRSA-N
MW353.43 g/mol
LogP1.81
Rot. Bonds4

About 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one

9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one (PubChem CID 10807987) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one.

Molecular Properties

Compound Name9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one
PubChem CID10807987
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one
SMILESCc1nc2c(=O)n(C)c(N[C@@H]3CCC[C@H]3O)nc2n1Cc1ccccc1
InChIInChI=1S/C19H23N5O2/c1-12-20-16-17(24(12)11-13-7-4-3-5-8-13)22-19(23(2)18(16)26)21-14-9-6-10-15(14)25/h3-5,7-8,14-15,25H,6,9-11H2,1-2H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyDBOZQDMIBCKWTO-HUUCEWRRSA-N
XLogP1.81
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one?
The IUPAC name of 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one (CID 10807987) is 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one.
What is the SMILES notation for 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one?
The canonical SMILES for 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one is Cc1nc2c(=O)n(C)c(N[C@@H]3CCC[C@H]3O)nc2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one?
The InChIKey is DBOZQDMIBCKWTO-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12-20-16-17(24(12)11-13-7-4-3-5-8-13)22-19(23(2)18(16)26)21-14-9-6-10-15(14)25/h3-5,7-8,14-15,25H,6,9-11H2,1-2H3,(H,21,22)/t14-,15-/m1/s1.
What are the key properties of 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one?
9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one has a molecular weight of 353.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-1,8-dimethylpurin-6-one is sourced from PubChem (CID 10807987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).