2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid

C25H25N5O6 — CID 71452718

IUPAC2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H25N5O6/c1-2-3-12-30-24(34)21-23(29-25(30)35)28-22(27-21)16-6-10-18(11-7-16)36-14-19(31)26-17-8-4-15(5-9-17)13-20(32)33/h4-11H,2-3,12-14H2,1H3,(H,26,31)(H,27,28)(H,29,35)(H,32,33)
InChIKeyPLUAHDYTKGOCOC-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.52
Rot. Bonds10

About 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid

2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid (PubChem CID 71452718) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid
PubChem CID71452718
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C25H25N5O6/c1-2-3-12-30-24(34)21-23(29-25(30)35)28-22(27-21)16-6-10-18(11-7-16)36-14-19(31)26-17-8-4-15(5-9-17)13-20(32)33/h4-11H,2-3,12-14H2,1H3,(H,26,31)(H,27,28)(H,29,35)(H,32,33)
InChIKeyPLUAHDYTKGOCOC-UHFFFAOYSA-N
XLogP2.52
TPSA159.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid (CID 71452718) is 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid is CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)O)cc4)cc3)[nH]c2c1=O.
What is the InChIKey of 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid?
The InChIKey is PLUAHDYTKGOCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-2-3-12-30-24(34)21-23(29-25(30)35)28-22(27-21)16-6-10-18(11-7-16)36-14-19(31)26-17-8-4-15(5-9-17)13-20(32)33/h4-11H,2-3,12-14H2,1H3,(H,26,31)(H,27,28)(H,29,35)(H,32,33).
What are the key properties of 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid?
2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid has a molecular weight of 491.50 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 71452718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).