2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid

C20H21BrN4O5S — CID 71111715

IUPAC2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc2c(c(=O)n(CC(C)=O)c(=O)n2C)n1Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C20H21BrN4O5S/c1-4-14(18(28)29)31-19-22-16-15(24(19)10-12-6-5-7-13(21)8-12)17(27)25(9-11(2)26)20(30)23(16)3/h5-8,14H,4,9-10H2,1-3H3,(H,28,29)
InChIKeyFMZMUVJISRELTB-UHFFFAOYSA-N
MW509.38 g/mol
LogP2.25
Rot. Bonds8

About 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid

2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid (PubChem CID 71111715) has the molecular formula C20H21BrN4O5S and a molecular weight of 509.38 g/mol. Its IUPAC name is 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid
PubChem CID71111715
Molecular FormulaC20H21BrN4O5S
Molecular Weight509.38 g/mol
Exact Mass508.04
IUPAC Name2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc2c(c(=O)n(CC(C)=O)c(=O)n2C)n1Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C20H21BrN4O5S/c1-4-14(18(28)29)31-19-22-16-15(24(19)10-12-6-5-7-13(21)8-12)17(27)25(9-11(2)26)20(30)23(16)3/h5-8,14H,4,9-10H2,1-3H3,(H,28,29)
InChIKeyFMZMUVJISRELTB-UHFFFAOYSA-N
XLogP2.25
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid (CID 71111715) is 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid is CCC(Sc1nc2c(c(=O)n(CC(C)=O)c(=O)n2C)n1Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid?
The InChIKey is FMZMUVJISRELTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O5S/c1-4-14(18(28)29)31-19-22-16-15(24(19)10-12-6-5-7-13(21)8-12)17(27)25(9-11(2)26)20(30)23(16)3/h5-8,14H,4,9-10H2,1-3H3,(H,28,29).
What are the key properties of 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid?
2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid has a molecular weight of 509.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid is sourced from PubChem (CID 71111715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).