2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid

C20H23BrN4O5S — CID 90425672

IUPAC2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C20H23BrN4O5S/c1-3-14(18(28)29)31-19-22-16-15(25(19)11-12-6-4-7-13(21)10-12)17(27)24(8-5-9-26)20(30)23(16)2/h4,6-7,10,14,26H,3,5,8-9,11H2,1-2H3,(H,28,29)
InChIKeyCWAINSOMZMNFTB-UHFFFAOYSA-N
MW511.40 g/mol
LogP2.05
Rot. Bonds9

About 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid

2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid (PubChem CID 90425672) has the molecular formula C20H23BrN4O5S and a molecular weight of 511.40 g/mol. Its IUPAC name is 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid
PubChem CID90425672
Molecular FormulaC20H23BrN4O5S
Molecular Weight511.40 g/mol
Exact Mass510.06
IUPAC Name2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C20H23BrN4O5S/c1-3-14(18(28)29)31-19-22-16-15(25(19)11-12-6-4-7-13(21)10-12)17(27)24(8-5-9-26)20(30)23(16)2/h4,6-7,10,14,26H,3,5,8-9,11H2,1-2H3,(H,28,29)
InChIKeyCWAINSOMZMNFTB-UHFFFAOYSA-N
XLogP2.05
TPSA119.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid (CID 90425672) is 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid is CCC(Sc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid?
The InChIKey is CWAINSOMZMNFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O5S/c1-3-14(18(28)29)31-19-22-16-15(25(19)11-12-6-4-7-13(21)10-12)17(27)24(8-5-9-26)20(30)23(16)2/h4,6-7,10,14,26H,3,5,8-9,11H2,1-2H3,(H,28,29).
What are the key properties of 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid?
2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid has a molecular weight of 511.40 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid is sourced from PubChem (CID 90425672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).