2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C20H23N5O8S — CID 55356358

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n(C)c1=O
InChIInChI=1S/C20H23N5O8S/c1-23-18-17(19(27)24(2)20(23)28)25(12-21-18)6-9-33-16(26)11-22-34(29,30)13-4-5-14-15(10-13)32-8-3-7-31-14/h4-5,10,12,22H,3,6-9,11H2,1-2H3
InChIKeyTYJGZUUXYKXQOG-UHFFFAOYSA-N
MW493.50 g/mol
LogP-0.88
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 55356358) has the molecular formula C20H23N5O8S and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID55356358
Molecular FormulaC20H23N5O8S
Molecular Weight493.50 g/mol
Exact Mass493.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCn1c(=O)c2c(ncn2CCOC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n(C)c1=O
InChIInChI=1S/C20H23N5O8S/c1-23-18-17(19(27)24(2)20(23)28)25(12-21-18)6-9-33-16(26)11-22-34(29,30)13-4-5-14-15(10-13)32-8-3-7-31-14/h4-5,10,12,22H,3,6-9,11H2,1-2H3
InChIKeyTYJGZUUXYKXQOG-UHFFFAOYSA-N
XLogP-0.88
TPSA152.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(4-chlorophenoxy)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349157
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55391989
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16534981
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46968703
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 4785365
7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 112796804
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 18268679
1,3-benzoxazol-2-ylmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 39813555
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926943

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 55356358) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is Cn1c(=O)c2c(ncn2CCOC(=O)CNS(=O)(=O)c2ccc3c(c2)OCCCO3)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is TYJGZUUXYKXQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O8S/c1-23-18-17(19(27)24(2)20(23)28)25(12-21-18)6-9-33-16(26)11-22-34(29,30)13-4-5-14-15(10-13)32-8-3-7-31-14/h4-5,10,12,22H,3,6-9,11H2,1-2H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 493.50 g/mol, XLogP of -0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 55356358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).