[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate

C30H49N5O4 — CID 142319543

IUPAC[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
SMILESC=C1[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C30H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(37)39-20-23-22(2)24(19-25(23)36)35-21-32-27-28(35)33-30(31)34-29(27)38/h21,23-25,36H,2-20H2,1H3,(H3,31,33,34,38)/t23-,24-,25-/m0/s1
InChIKeyGDMISKZBNMLZKQ-SDHOMARFSA-N
MW543.75 g/mol
LogP5.98
Rot. Bonds19

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

[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate (PubChem CID 142319543) has the molecular formula C30H49N5O4 and a molecular weight of 543.75 g/mol. Its IUPAC name is [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate.

Molecular Properties

Compound Name[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
PubChem CID142319543
Molecular FormulaC30H49N5O4
Molecular Weight543.75 g/mol
Exact Mass543.38
IUPAC Name[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
SMILESC=C1[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C30H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(37)39-20-23-22(2)24(19-25(23)36)35-21-32-27-28(35)33-30(31)34-29(27)38/h21,23-25,36H,2-20H2,1H3,(H3,31,33,34,38)/t23-,24-,25-/m0/s1
InChIKeyGDMISKZBNMLZKQ-SDHOMARFSA-N
XLogP5.98
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.98
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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Related Compounds

[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hexadecanoate
CID 172874084
[(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 [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate?
The IUPAC name of [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate (CID 142319543) is [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate.
What is the SMILES notation for [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate?
The canonical SMILES for [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate is C=C1[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate?
The InChIKey is GDMISKZBNMLZKQ-SDHOMARFSA-N. The full InChI is InChI=1S/C30H49N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(37)39-20-23-22(2)24(19-25(23)36)35-21-32-27-28(35)33-30(31)34-29(27)38/h21,23-25,36H,2-20H2,1H3,(H3,31,33,34,38)/t23-,24-,25-/m0/s1.
What are the key properties of [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate?
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate has a molecular weight of 543.75 g/mol, XLogP of 5.98, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate is sourced from PubChem (CID 142319543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).