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

C26H27N5O3 — CID 142907456

IUPAC1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one
SMILESC=C1C(COCc2ccccc2)C(OCc2ccccc2)CC1n1cnc2c(=O)n(N)cnc21
InChIInChI=1S/C26H27N5O3/c1-18-21(15-33-13-19-8-4-2-5-9-19)23(34-14-20-10-6-3-7-11-20)12-22(18)30-16-28-24-25(30)29-17-31(27)26(24)32/h2-11,16-17,21-23H,1,12-15,27H2
InChIKeyCAZGZQAOORHOCH-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.23
Rot. Bonds8

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

1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one (PubChem CID 142907456) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one.

Molecular Properties

Compound Name1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one
PubChem CID142907456
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one
SMILESC=C1C(COCc2ccccc2)C(OCc2ccccc2)CC1n1cnc2c(=O)n(N)cnc21
InChIInChI=1S/C26H27N5O3/c1-18-21(15-33-13-19-8-4-2-5-9-19)23(34-14-20-10-6-3-7-11-20)12-22(18)30-16-28-24-25(30)29-17-31(27)26(24)32/h2-11,16-17,21-23H,1,12-15,27H2
InChIKeyCAZGZQAOORHOCH-UHFFFAOYSA-N
XLogP3.23
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
CID 155058705
2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one
CID 91668408
5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 53400836
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129
9-[(1S,3S,4R)-2-oxo-3,4-bis(phenylmethoxymethyl)cyclobutyl]-1H-purin-6-one
CID 162716670
(2R,4R,5S,6S,7R)-2-(6-aminopurin-9-yl)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-one
CID 146028016
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
9-[(2R,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]purine-2,6-diamine
CID 68769949
[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(phenylmethoxy)cyclopentyl]methanol
CID 10433651
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040

Frequently Asked Questions

What is the IUPAC name of 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one?
The IUPAC name of 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one (CID 142907456) is 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one.
What is the SMILES notation for 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one?
The canonical SMILES for 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one is C=C1C(COCc2ccccc2)C(OCc2ccccc2)CC1n1cnc2c(=O)n(N)cnc21.
What is the InChIKey of 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one?
The InChIKey is CAZGZQAOORHOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-18-21(15-33-13-19-8-4-2-5-9-19)23(34-14-20-10-6-3-7-11-20)12-22(18)30-16-28-24-25(30)29-17-31(27)26(24)32/h2-11,16-17,21-23H,1,12-15,27H2.
What are the key properties of 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one?
1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one has a molecular weight of 457.53 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one is sourced from PubChem (CID 142907456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).