butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate

C17H22N4O4 — CID 139262451

IUPACbutyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate
SMILESC=CCn1c(=O)c2c(nc(/C=C/C(=O)OCCCC)n2C)n(C)c1=O
InChIInChI=1S/C17H22N4O4/c1-5-7-11-25-13(22)9-8-12-18-15-14(19(12)3)16(23)21(10-6-2)17(24)20(15)4/h6,8-9H,2,5,7,10-11H2,1,3-4H3/b9-8+
InChIKeyTZKVMEKUACBYFG-CMDGGOBGSA-N
MW346.39 g/mol
LogP0.98
Rot. Bonds7

About butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate

butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate (PubChem CID 139262451) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate
PubChem CID139262451
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namebutyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate
SMILESC=CCn1c(=O)c2c(nc(/C=C/C(=O)OCCCC)n2C)n(C)c1=O
InChIInChI=1S/C17H22N4O4/c1-5-7-11-25-13(22)9-8-12-18-15-14(19(12)3)16(23)21(10-6-2)17(24)20(15)4/h6,8-9H,2,5,7,10-11H2,1,3-4H3/b9-8+
InChIKeyTZKVMEKUACBYFG-CMDGGOBGSA-N
XLogP0.98
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 91901110
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 7214320
butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774
3-butyl-8-(hydroxymethyl)-1-prop-2-enyl-7-propylpurine-2,6-dione
CID 71900474
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
ethyl (E)-3-(5-formyl-1-prop-2-enylpyrrol-2-yl)prop-2-enoate
CID 132580475
1-methyl-3-nonyl-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
CID 90337163
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
CID 57489595
CID 57489595
3-tert-butyl-1-ethyl-9-methyl-7-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41455153

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate (CID 139262451) is butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate is C=CCn1c(=O)c2c(nc(/C=C/C(=O)OCCCC)n2C)n(C)c1=O.
What is the InChIKey of butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate?
The InChIKey is TZKVMEKUACBYFG-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-5-7-11-25-13(22)9-8-12-18-15-14(19(12)3)16(23)21(10-6-2)17(24)20(15)4/h6,8-9H,2,5,7,10-11H2,1,3-4H3/b9-8+.
What are the key properties of butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate?
butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate has a molecular weight of 346.39 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate is sourced from PubChem (CID 139262451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).