ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate

C16H23N5O4 — CID 644530

IUPACethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H23N5O4/c1-3-25-11(22)10-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-8-6-4-5-7-9-20/h3-10H2,1-2H3,(H,18,23,24)
InChIKeyDNVDHQDTUHKIFE-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.37
Rot. Bonds4

About ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate

ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 644530) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate
PubChem CID644530
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H23N5O4/c1-3-25-11(22)10-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-8-6-4-5-7-9-20/h3-10H2,1-2H3,(H,18,23,24)
InChIKeyDNVDHQDTUHKIFE-UHFFFAOYSA-N
XLogP0.37
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Teomorfolin
CID 146962
Caffeine, 8-morpholino-
CID 35697
ethyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
CID 978628
7-Butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 2988541
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
CID 2988813
methyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
CID 3869511
7-(2-Hydroxyethyl)-3-methyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 943297
2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]butyl acetate
CID 2802526
methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate
CID 847172
8-((2-Meo-ethyl)amino)-3-ME-7-(2-ME-2-propenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 648171
8-Azepan-1-yl-7-(2-azepan-1-yl-ethyl)-3-methyl-3,7-dihydro-purine-2,6-dione
CID 651611
Methyl 2-[8-bromo-1-(2-methoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 658783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate (CID 644530) is ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is DNVDHQDTUHKIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-3-25-11(22)10-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-8-6-4-5-7-9-20/h3-10H2,1-2H3,(H,18,23,24).
What are the key properties of ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 349.39 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 644530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).