[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate

C17H23N5O4 — CID 172874165

IUPAC[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate
SMILESC=C1C(CO)C(OC(=O)CCCC)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H23N5O4/c1-3-4-5-13(24)26-12-6-11(9(2)10(12)7-23)22-8-19-14-15(22)20-17(18)21-16(14)25/h8,10-12,23H,2-7H2,1H3,(H3,18,20,21,25)
InChIKeyCGELUNGHRPNNAR-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.91
Rot. Bonds6

About [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate (PubChem CID 172874165) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate
PubChem CID172874165
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate
SMILESC=C1C(CO)C(OC(=O)CCCC)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H23N5O4/c1-3-4-5-13(24)26-12-6-11(9(2)10(12)7-23)22-8-19-14-15(22)20-17(18)21-16(14)25/h8,10-12,23H,2-7H2,1H3,(H3,18,20,21,25)
InChIKeyCGELUNGHRPNNAR-UHFFFAOYSA-N
XLogP0.91
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.91
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

[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
CID 170648120
[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-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
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;(Z)-octadec-9-enoic acid
CID 175198503
[(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
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate?
The IUPAC name of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate (CID 172874165) is [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate?
The canonical SMILES for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate is C=C1C(CO)C(OC(=O)CCCC)CC1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate?
The InChIKey is CGELUNGHRPNNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-3-4-5-13(24)26-12-6-11(9(2)10(12)7-23)22-8-19-14-15(22)20-17(18)21-16(14)25/h8,10-12,23H,2-7H2,1H3,(H3,18,20,21,25).
What are the key properties of [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate?
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate has a molecular weight of 361.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate is sourced from PubChem (CID 172874165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).