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

C28H45N5O4 — CID 172874084

IUPAC[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
SMILESC=C1C(COC(=O)CCCCCCCCCCCCCCC)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H45N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(35)37-18-21-20(2)22(17-23(21)34)33-19-30-25-26(33)31-28(29)32-27(25)36/h19,21-23,34H,2-18H2,1H3,(H3,29,31,32,36)
InChIKeyGHQQXZUWJKPUKG-UHFFFAOYSA-N
MW515.70 g/mol
LogP5.20
Rot. Bonds17

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

[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate (PubChem CID 172874084) has the molecular formula C28H45N5O4 and a molecular weight of 515.70 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
PubChem CID172874084
Molecular FormulaC28H45N5O4
Molecular Weight515.70 g/mol
Exact Mass515.35
IUPAC Name[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
SMILESC=C1C(COC(=O)CCCCCCCCCCCCCCC)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C28H45N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(35)37-18-21-20(2)22(17-23(21)34)33-19-30-25-26(33)31-28(29)32-27(25)36/h19,21-23,34H,2-18H2,1H3,(H3,29,31,32,36)
InChIKeyGHQQXZUWJKPUKG-UHFFFAOYSA-N
XLogP5.20
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
CID 142319543
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
CID 170648120
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(Z)-octadec-9-enoic acid
CID 175198503
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
CID 172874175
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate
CID 172874165
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687
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,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

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate?
The IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate (CID 172874084) is [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate.
What is the SMILES notation for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate?
The canonical SMILES for [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate is C=C1C(COC(=O)CCCCCCCCCCCCCCC)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 hexadecanoate?
The InChIKey is GHQQXZUWJKPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(35)37-18-21-20(2)22(17-23(21)34)33-19-30-25-26(33)31-28(29)32-27(25)36/h19,21-23,34H,2-18H2,1H3,(H3,29,31,32,36).
What are the key properties of [3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate?
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate has a molecular weight of 515.70 g/mol, XLogP of 5.20, 17 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 hexadecanoate is sourced from PubChem (CID 172874084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).