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

C14H18N4O4 — CID 58526534

IUPACethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C(=O)OCC
InChIInChI=1S/C14H18N4O4/c1-6-22-13(20)8(2)7-9-15-11-10(16(9)3)12(19)18(5)14(21)17(11)4/h2,6-7H2,1,3-5H3
InChIKeyQIBCNIZKLPFYEB-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.37
Rot. Bonds4

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

ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate (PubChem CID 58526534) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate
PubChem CID58526534
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Nameethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate
SMILESC=C(Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C(=O)OCC
InChIInChI=1S/C14H18N4O4/c1-6-22-13(20)8(2)7-9-15-11-10(16(9)3)12(19)18(5)14(21)17(11)4/h2,6-7H2,1,3-5H3
InChIKeyQIBCNIZKLPFYEB-UHFFFAOYSA-N
XLogP-0.37
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.37
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 ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate (CID 58526534) is ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate is C=C(Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate?
The InChIKey is QIBCNIZKLPFYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-6-22-13(20)8(2)7-9-15-11-10(16(9)3)12(19)18(5)14(21)17(11)4/h2,6-7H2,1,3-5H3.
What are the key properties of ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate?
ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate has a molecular weight of 306.32 g/mol, XLogP of -0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)methyl]prop-2-enoate is sourced from PubChem (CID 58526534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).