[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate

C18H27N5O4 — CID 66553231

IUPAC[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C18H27N5O4/c1-2-3-4-5-6-7-14(25)26-9-12-8-13(24)18(27-12)23-11-22-15-16(19)20-10-21-17(15)23/h10-13,18,24H,2-9H2,1H3,(H2,19,20,21)/t12-,13+,18+/m0/s1
InChIKeyWPFGTBDHWOUSBO-VEVIJQCQSA-N
MW377.45 g/mol
LogP1.96
Rot. Bonds9

About [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate (PubChem CID 66553231) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
PubChem CID66553231
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C18H27N5O4/c1-2-3-4-5-6-7-14(25)26-9-12-8-13(24)18(27-12)23-11-22-15-16(19)20-10-21-17(15)23/h10-13,18,24H,2-9H2,1H3,(H2,19,20,21)/t12-,13+,18+/m0/s1
InChIKeyWPFGTBDHWOUSBO-VEVIJQCQSA-N
XLogP1.96
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
CID 155058716
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
CID 144900448
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate
CID 135968504
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl 2,3-dioctadecoxypropyl hydrogen phosphate
CID 10819587
(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate?
The IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate (CID 66553231) is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate?
The canonical SMILES for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate?
The InChIKey is WPFGTBDHWOUSBO-VEVIJQCQSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-2-3-4-5-6-7-14(25)26-9-12-8-13(24)18(27-12)23-11-22-15-16(19)20-10-21-17(15)23/h10-13,18,24H,2-9H2,1H3,(H2,19,20,21)/t12-,13+,18+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate?
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate has a molecular weight of 377.45 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate is sourced from PubChem (CID 66553231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).