4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

C13H15N3O7 — CID 122463759

IUPAC4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H15N3O7/c1-15-11(14)10(12(20)16(2)13(15)21)7(17)6-23-9(19)5-4-8(18)22-3/h4-5H,6,14H2,1-3H3/b5-4+
InChIKeyRQZOTNZGETVVPC-SNAWJCMRSA-N
MW325.28 g/mol
LogP-1.88
Rot. Bonds5

About 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122463759) has the molecular formula C13H15N3O7 and a molecular weight of 325.28 g/mol. Its IUPAC name is 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122463759
Molecular FormulaC13H15N3O7
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H15N3O7/c1-15-11(14)10(12(20)16(2)13(15)21)7(17)6-23-9(19)5-4-8(18)22-3/h4-5H,6,14H2,1-3H3/b5-4+
InChIKeyRQZOTNZGETVVPC-SNAWJCMRSA-N
XLogP-1.88
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (CID 122463759) is 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is RQZOTNZGETVVPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15N3O7/c1-15-11(14)10(12(20)16(2)13(15)21)7(17)6-23-9(19)5-4-8(18)22-3/h4-5H,6,14H2,1-3H3/b5-4+.
What are the key properties of 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 325.28 g/mol, XLogP of -1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122463759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).