2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one

C25H27N5O3 — CID 135599081

IUPAC2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2CCC(OCc3ccccc3)CC2OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H27N5O3/c26-25-28-23-22(24(31)29-25)27-16-30(23)20-12-11-19(32-14-17-7-3-1-4-8-17)13-21(20)33-15-18-9-5-2-6-10-18/h1-10,16,19-21H,11-15H2,(H3,26,28,29,31)
InChIKeyDPHFGSUXRWNQAY-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.60
Rot. Bonds7

About 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one

2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one (PubChem CID 135599081) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one
PubChem CID135599081
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2CCC(OCc3ccccc3)CC2OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C25H27N5O3/c26-25-28-23-22(24(31)29-25)27-16-30(23)20-12-11-19(32-14-17-7-3-1-4-8-17)13-21(20)33-15-18-9-5-2-6-10-18/h1-10,16,19-21H,11-15H2,(H3,26,28,29,31)
InChIKeyDPHFGSUXRWNQAY-UHFFFAOYSA-N
XLogP3.60
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-[(2-phenylmethoxy-1,3-dioxan-5-yl)oxymethyl]-1H-purin-6-one
CID 135409561
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
2-amino-9-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 171572641
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
CID 172874177
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873669
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
CID 172874175
2-amino-9-[(1R,4S)-4-benzyl-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135436161
tetrasodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172874405

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one (CID 135599081) is 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one is Nc1nc2c(ncn2C2CCC(OCc3ccccc3)CC2OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one?
The InChIKey is DPHFGSUXRWNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c26-25-28-23-22(24(31)29-25)27-16-30(23)20-12-11-19(32-14-17-7-3-1-4-8-17)13-21(20)33-15-18-9-5-2-6-10-18/h1-10,16,19-21H,11-15H2,(H3,26,28,29,31).
What are the key properties of 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one?
2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one has a molecular weight of 445.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one is sourced from PubChem (CID 135599081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).