trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate

C16H22N4O4 — CID 9230521

IUPACtrans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1C[C@@H]1C)n2C
InChIInChI=1S/C16H22N4O4/c1-4-5-6-20-13-12(14(21)18-16(20)23)19(3)11(17-13)8-24-15(22)10-7-9(10)2/h9-10H,4-8H2,1-3H3,(H,18,21,23)/t9-,10-/m0/s1
InChIKeyKXMSWZZNQVCGNW-UWVGGRQHSA-N
MW334.38 g/mol
LogP0.92
Rot. Bonds6

About trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230521) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID9230521
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nametrans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1C[C@@H]1C)n2C
InChIInChI=1S/C16H22N4O4/c1-4-5-6-20-13-12(14(21)18-16(20)23)19(3)11(17-13)8-24-15(22)10-7-9(10)2/h9-10H,4-8H2,1-3H3,(H,18,21,23)/t9-,10-/m0/s1
InChIKeyKXMSWZZNQVCGNW-UWVGGRQHSA-N
XLogP0.92
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

(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 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55403632
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl adamantane-2-carboxylate
CID 60534751
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55393985
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7503979
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
(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
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 51110328

Frequently Asked Questions

What is the IUPAC name of trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 9230521) is trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)[C@H]1C[C@@H]1C)n2C.
What is the InChIKey of trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is KXMSWZZNQVCGNW-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-4-5-6-20-13-12(14(21)18-16(20)23)19(3)11(17-13)8-24-15(22)10-7-9(10)2/h9-10H,4-8H2,1-3H3,(H,18,21,23)/t9-,10-/m0/s1.
What are the key properties of trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).