[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate

C20H21N5O4 — CID 172874175

IUPAC[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
SMILESC=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28)
InChIKeyWWOFWXXAFDTFAD-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.97
Rot. Bonds5

About [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate

[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate (PubChem CID 172874175) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
PubChem CID172874175
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
SMILESC=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28)
InChIKeyWWOFWXXAFDTFAD-UHFFFAOYSA-N
XLogP0.97
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
CID 172874177
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
[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 octadecanoate
CID 142319543
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
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945
ethyl (2R)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137002216

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate?
The IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate (CID 172874175) is [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate.
What is the SMILES notation for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate?
The canonical SMILES for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate is C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate?
The InChIKey is WWOFWXXAFDTFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28).
What are the key properties of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate?
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate has a molecular weight of 395.42 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate is sourced from PubChem (CID 172874175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).