[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate

C30H48N4O6 — CID 135968504

IUPAC[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCCCCCCCC)[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C30H48N4O6/c1-3-5-7-9-11-13-15-17-25(35)38-20-23-19-24(40-26(36)18-16-14-12-10-8-6-4-2)30(39-23)34-22-33-27-28(34)31-21-32-29(27)37/h21-24,30H,3-20H2,1-2H3,(H,31,32,37)/t23-,24+,30+/m0/s1
InChIKeyKRHIQNGJRCRYIG-FVBCXUTKSA-N
MW560.74 g/mol
LogP6.14
Rot. Bonds20

About [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate

[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate (PubChem CID 135968504) has the molecular formula C30H48N4O6 and a molecular weight of 560.74 g/mol. Its IUPAC name is [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate
PubChem CID135968504
Molecular FormulaC30H48N4O6
Molecular Weight560.74 g/mol
Exact Mass560.36
IUPAC Name[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCCCCCCCC)[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C30H48N4O6/c1-3-5-7-9-11-13-15-17-25(35)38-20-23-19-24(40-26(36)18-16-14-12-10-8-6-4-2)30(39-23)34-22-33-27-28(34)31-21-32-29(27)37/h21-24,30H,3-20H2,1-2H3,(H,31,32,37)/t23-,24+,30+/m0/s1
InChIKeyKRHIQNGJRCRYIG-FVBCXUTKSA-N
XLogP6.14
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
CID 135964997
CID 135964997
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[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
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
CID 170648120
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate?
The IUPAC name of [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate (CID 135968504) is [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate.
What is the SMILES notation for [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate?
The canonical SMILES for [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate is CCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCCCCCCCC)[C@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate?
The InChIKey is KRHIQNGJRCRYIG-FVBCXUTKSA-N. The full InChI is InChI=1S/C30H48N4O6/c1-3-5-7-9-11-13-15-17-25(35)38-20-23-19-24(40-26(36)18-16-14-12-10-8-6-4-2)30(39-23)34-22-33-27-28(34)31-21-32-29(27)37/h21-24,30H,3-20H2,1-2H3,(H,31,32,37)/t23-,24+,30+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate?
[(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate has a molecular weight of 560.74 g/mol, XLogP of 6.14, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-decanoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl decanoate is sourced from PubChem (CID 135968504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).