methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate

C23H30N4O7 — CID 30118347

IUPACmethyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccc(C(=O)OC)o1)n2CC(C)C
InChIInChI=1S/C23H30N4O7/c1-5-6-11-26-20-19(21(29)25-23(26)31)27(12-14(2)3)17(24-20)9-10-18(28)33-13-15-7-8-16(34-15)22(30)32-4/h7-8,14H,5-6,9-13H2,1-4H3,(H,25,29,31)
InChIKeyOJEBQDYIGALBDB-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.40
Rot. Bonds11

About methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate

methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate (PubChem CID 30118347) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
PubChem CID30118347
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Namemethyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccc(C(=O)OC)o1)n2CC(C)C
InChIInChI=1S/C23H30N4O7/c1-5-6-11-26-20-19(21(29)25-23(26)31)27(12-14(2)3)17(24-20)9-10-18(28)33-13-15-7-8-16(34-15)22(30)32-4/h7-8,14H,5-6,9-13H2,1-4H3,(H,25,29,31)
InChIKeyOJEBQDYIGALBDB-UHFFFAOYSA-N
XLogP2.40
TPSA138.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate (CID 30118347) is methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1ccc(C(=O)OC)o1)n2CC(C)C.
What is the InChIKey of methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate?
The InChIKey is OJEBQDYIGALBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-5-6-11-26-20-19(21(29)25-23(26)31)27(12-14(2)3)17(24-20)9-10-18(28)33-13-15-7-8-16(34-15)22(30)32-4/h7-8,14H,5-6,9-13H2,1-4H3,(H,25,29,31).
What are the key properties of methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate?
methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoyloxymethyl]furan-2-carboxylate is sourced from PubChem (CID 30118347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).