ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate

C20H23BrN4O4S — CID 16739533

IUPACethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C20H23BrN4O4S/c1-5-14(18(27)29-6-2)30-19-22-16-15(17(26)24(4)20(28)23(16)3)25(19)11-12-8-7-9-13(21)10-12/h7-10,14H,5-6,11H2,1-4H3
InChIKeyOGHKZVVVZGCRHQ-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate

ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (PubChem CID 16739533) has the molecular formula C20H23BrN4O4S and a molecular weight of 495.40 g/mol. Its IUPAC name is ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
PubChem CID16739533
Molecular FormulaC20H23BrN4O4S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Nameethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C20H23BrN4O4S/c1-5-14(18(27)29-6-2)30-19-22-16-15(17(26)24(4)20(28)23(16)3)25(19)11-12-8-7-9-13(21)10-12/h7-10,14H,5-6,11H2,1-4H3
InChIKeyOGHKZVVVZGCRHQ-UHFFFAOYSA-N
XLogP2.68
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate with MolForge

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Related Compounds

ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739530
ethyl 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]sulfanylbutanoate
CID 16739566
ethyl (2R)-2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 985639
ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
CID 90403599
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
CID 983304
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
CID 90403809
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide
CID 121354552
7-[(3-bromophenyl)methyl]-8-[(2R)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 1049689

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (CID 16739533) is ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is CCOC(=O)C(CC)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The InChIKey is OGHKZVVVZGCRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O4S/c1-5-14(18(27)29-6-2)30-19-22-16-15(17(26)24(4)20(28)23(16)3)25(19)11-12-8-7-9-13(21)10-12/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate has a molecular weight of 495.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is sourced from PubChem (CID 16739533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).