[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C18H21N5O5 — CID 2997990

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1C
InChIInChI=1S/C18H21N5O5/c1-10-6-12(11(2)20(10)3)13(24)8-28-14(25)7-23-9-19-16-15(23)17(26)22(5)18(27)21(16)4/h6,9H,7-8H2,1-5H3
InChIKeyWGAAVWQFKQJTIG-UHFFFAOYSA-N
MW387.40 g/mol
LogP-0.18
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 2997990) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID2997990
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1C
InChIInChI=1S/C18H21N5O5/c1-10-6-12(11(2)20(10)3)13(24)8-28-14(25)7-23-9-19-16-15(23)17(26)22(5)18(27)21(16)4/h6,9H,7-8H2,1-5H3
InChIKeyWGAAVWQFKQJTIG-UHFFFAOYSA-N
XLogP-0.18
TPSA110.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 2997990) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cc1cc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is WGAAVWQFKQJTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-10-6-12(11(2)20(10)3)13(24)8-28-14(25)7-23-9-19-16-15(23)17(26)22(5)18(27)21(16)4/h6,9H,7-8H2,1-5H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 387.40 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 2997990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).