2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one

C26H27N5O3 — CID 91668408

IUPAC2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one
SMILESC=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21
InChIInChI=1S/C26H27N5O3/c1-17-20(15-33-13-18-8-4-2-5-9-18)22(34-14-19-10-6-3-7-11-19)12-21(17)31-16-28-23-24(31)29-26(27)30-25(23)32/h2-11,16,20-23H,1,12-15H2,(H2,27,30,32)/t20-,21-,22-,23?/m0/s1
InChIKeyKYQBXQGXHVUGBM-FDWBJODVSA-N
MW457.53 g/mol
LogP2.70
Rot. Bonds8

About 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one

2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one (PubChem CID 91668408) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one
PubChem CID91668408
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one
SMILESC=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21
InChIInChI=1S/C26H27N5O3/c1-17-20(15-33-13-18-8-4-2-5-9-18)22(34-14-19-10-6-3-7-11-19)12-21(17)31-16-28-23-24(31)29-26(27)30-25(23)32/h2-11,16,20-23H,1,12-15H2,(H2,27,30,32)/t20-,21-,22-,23?/m0/s1
InChIKeyKYQBXQGXHVUGBM-FDWBJODVSA-N
XLogP2.70
TPSA101.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one
CID 142907456
N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
CID 155058705
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 123603516
4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
3-phenylmethoxytricyclo[3.2.0.02,7]heptan-6-one
CID 12501307
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one (CID 91668408) is 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one is C=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21.
What is the InChIKey of 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one?
The InChIKey is KYQBXQGXHVUGBM-FDWBJODVSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-20(15-33-13-18-8-4-2-5-9-18)22(34-14-19-10-6-3-7-11-19)12-21(17)31-16-28-23-24(31)29-26(27)30-25(23)32/h2-11,16,20-23H,1,12-15H2,(H2,27,30,32)/t20-,21-,22-,23?/m0/s1.
What are the key properties of 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one?
2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one has a molecular weight of 457.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one is sourced from PubChem (CID 91668408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).