methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate

C12H14N4O4 — CID 175177627

IUPACmethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H14N4O4/c1-14-7(5-6-8(17)20-4)13-10-9(14)11(18)16(3)12(19)15(10)2/h5-6H,1-4H3/b6-5+
InChIKeyOBMHKSNJRDBMGS-AATRIKPKSA-N
MW278.27 g/mol
LogP-0.84
Rot. Bonds2

About methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate

methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate (PubChem CID 175177627) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate
PubChem CID175177627
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Namemethyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H14N4O4/c1-14-7(5-6-8(17)20-4)13-10-9(14)11(18)16(3)12(19)15(10)2/h5-6H,1-4H3/b6-5+
InChIKeyOBMHKSNJRDBMGS-AATRIKPKSA-N
XLogP-0.84
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate (CID 175177627) is methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate is COC(=O)/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The InChIKey is OBMHKSNJRDBMGS-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-14-7(5-6-8(17)20-4)13-10-9(14)11(18)16(3)12(19)15(10)2/h5-6H,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate?
methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate has a molecular weight of 278.27 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)prop-2-enoate is sourced from PubChem (CID 175177627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).