[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate

C28H27N5O5 — CID 172874177

IUPAC[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
SMILESC=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
InChIKeyZPRIVAUSCFSMBF-UHFFFAOYSA-N
MW513.55 g/mol
LogP2.76
Rot. Bonds8

About [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate

[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate (PubChem CID 172874177) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
PubChem CID172874177
Molecular FormulaC28H27N5O5
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
SMILESC=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
InChIKeyZPRIVAUSCFSMBF-UHFFFAOYSA-N
XLogP2.76
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
CID 172874175
[(1R,3S,5S)-5-(2-amino-3-methylbutanoyl)oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclopentyl]methyl 2-amino-3-methylbutanoate
CID 135923084
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate
CID 172874165
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
CID 170648120
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
CID 142319543
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
CID 172874084
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxymethyl]-3-methylidenecyclopentyl] (2R)-2-amino-2-phenylacetate
CID 171725702
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate?
The IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate (CID 172874177) is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate.
What is the SMILES notation for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate?
The canonical SMILES for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate is C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate?
The InChIKey is ZPRIVAUSCFSMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36).
What are the key properties of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate?
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate has a molecular weight of 513.55 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate is sourced from PubChem (CID 172874177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).