(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H20N4O6 — CID 7503979

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1=COCCO1)n2C
InChIInChI=1S/C16H20N4O6/c1-3-4-5-20-13-12(14(21)18-16(20)23)19(2)11(17-13)9-26-15(22)10-8-24-6-7-25-10/h8H,3-7,9H2,1-2H3,(H,18,21,23)
InChIKeyKURDNCJOXJJMCL-UHFFFAOYSA-N
MW364.36 g/mol
LogP0.15
Rot. Bonds6

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7503979) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7503979
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1=COCCO1)n2C
InChIInChI=1S/C16H20N4O6/c1-3-4-5-20-13-12(14(21)18-16(20)23)19(2)11(17-13)9-26-15(22)10-8-24-6-7-25-10/h8H,3-7,9H2,1-2H3,(H,18,21,23)
InChIKeyKURDNCJOXJJMCL-UHFFFAOYSA-N
XLogP0.15
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 55403102
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 55400627
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7503979) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1=COCCO1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is KURDNCJOXJJMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-3-4-5-20-13-12(14(21)18-16(20)23)19(2)11(17-13)9-26-15(22)10-8-24-6-7-25-10/h8H,3-7,9H2,1-2H3,(H,18,21,23).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7503979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).