[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate

C25H34N4O7 — CID 15481614

IUPAC[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H](C)CCCCn1c(=O)c2c(nc(C)n2COC(=O)C(C)(C)C)n(Cc2ccco2)c1=O
InChIInChI=1S/C25H34N4O7/c1-16(36-18(3)30)10-7-8-12-27-22(31)20-21(28(24(27)33)14-19-11-9-13-34-19)26-17(2)29(20)15-35-23(32)25(4,5)6/h9,11,13,16H,7-8,10,12,14-15H2,1-6H3/t16-/m0/s1
InChIKeyWGFQXXBWYFPMAU-INIZCTEOSA-N
MW502.57 g/mol
LogP2.98
Rot. Bonds10

About [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate

[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15481614) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID15481614
Molecular FormulaC25H34N4O7
Molecular Weight502.57 g/mol
Exact Mass502.24
IUPAC Name[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@H](C)CCCCn1c(=O)c2c(nc(C)n2COC(=O)C(C)(C)C)n(Cc2ccco2)c1=O
InChIInChI=1S/C25H34N4O7/c1-16(36-18(3)30)10-7-8-12-27-22(31)20-21(28(24(27)33)14-19-11-9-13-34-19)26-17(2)29(20)15-35-23(32)25(4,5)6/h9,11,13,16H,7-8,10,12,14-15H2,1-6H3/t16-/m0/s1
InChIKeyWGFQXXBWYFPMAU-INIZCTEOSA-N
XLogP2.98
TPSA127.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate (CID 15481614) is [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@@H](C)CCCCn1c(=O)c2c(nc(C)n2COC(=O)C(C)(C)C)n(Cc2ccco2)c1=O.
What is the InChIKey of [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WGFQXXBWYFPMAU-INIZCTEOSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-16(36-18(3)30)10-7-8-12-27-22(31)20-21(28(24(27)33)14-19-11-9-13-34-19)26-17(2)29(20)15-35-23(32)25(4,5)6/h9,11,13,16H,7-8,10,12,14-15H2,1-6H3/t16-/m0/s1.
What are the key properties of [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate?
[1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 502.57 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5S)-5-acetyloxyhexyl]-3-(furan-2-ylmethyl)-8-methyl-2,6-dioxopurin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15481614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).