2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate

C17H15ClN4O6 — CID 31672906

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)c2cc(Cl)c3c(c2)OCO3)n(C)c1=O
InChIInChI=1S/C17H15ClN4O6/c1-20-14-12(15(23)21(2)17(20)25)22(7-19-14)3-4-26-16(24)9-5-10(18)13-11(6-9)27-8-28-13/h5-7H,3-4,8H2,1-2H3
InChIKeyTULKZFMRBRTBAZ-UHFFFAOYSA-N
MW406.78 g/mol
LogP0.67
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 31672906) has the molecular formula C17H15ClN4O6 and a molecular weight of 406.78 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID31672906
Molecular FormulaC17H15ClN4O6
Molecular Weight406.78 g/mol
Exact Mass406.07
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)c2cc(Cl)c3c(c2)OCO3)n(C)c1=O
InChIInChI=1S/C17H15ClN4O6/c1-20-14-12(15(23)21(2)17(20)25)22(7-19-14)3-4-26-16(24)9-5-10(18)13-11(6-9)27-8-28-13/h5-7H,3-4,8H2,1-2H3
InChIKeyTULKZFMRBRTBAZ-UHFFFAOYSA-N
XLogP0.67
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 32875592
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827861
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567826
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
CID 95631875
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 16550938
[2-(tert-butylamino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 46811761
2-[7-[3-(dimethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate
CID 23605475

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate (CID 31672906) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate is Cn1c(=O)c2c(ncn2CCOC(=O)c2cc(Cl)c3c(c2)OCO3)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is TULKZFMRBRTBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O6/c1-20-14-12(15(23)21(2)17(20)25)22(7-19-14)3-4-26-16(24)9-5-10(18)13-11(6-9)27-8-28-13/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 406.78 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 31672906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).