2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one

C24H27N5O3 — CID 135671403

IUPAC2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H27N5O3/c25-24-27-22-21(23(30)28-24)26-17-29(22)12-11-20(15-31-13-18-7-3-1-4-8-18)16-32-14-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2,(H3,25,27,28,30)
InChIKeyUCPSARMKINLWCN-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.14
Rot. Bonds11

About 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one

2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one (PubChem CID 135671403) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
PubChem CID135671403
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H27N5O3/c25-24-27-22-21(23(30)28-24)26-17-29(22)12-11-20(15-31-13-18-7-3-1-4-8-18)16-32-14-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2,(H3,25,27,28,30)
InChIKeyUCPSARMKINLWCN-UHFFFAOYSA-N
XLogP3.14
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
2-amino-9-[(1-hexoxy-3-phenylmethoxypropan-2-yl)oxymethyl]-1H-purin-6-one
CID 135745171
(2R)-4-(2-amino-6-chloropurin-9-yl)-2-(phenylmethoxymethyl)butan-1-ol
CID 54040507
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
CID 136934425
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one (CID 135671403) is 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one is Nc1nc2c(ncn2CCC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one?
The InChIKey is UCPSARMKINLWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c25-24-27-22-21(23(30)28-24)26-17-29(22)12-11-20(15-31-13-18-7-3-1-4-8-18)16-32-14-19-9-5-2-6-10-19/h1-10,17,20H,11-16H2,(H3,25,27,28,30).
What are the key properties of 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one?
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one has a molecular weight of 433.51 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one is sourced from PubChem (CID 135671403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).