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

C17H18N4O4 — CID 10882425

IUPAC2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C17H18N4O4/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)11-6-4-10(5-7-11)9-12(22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,20,25)(H,22,23)
InChIKeyAEGGQHBFSYNDCU-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.51
Rot. Bonds6

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

2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid (PubChem CID 10882425) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid
PubChem CID10882425
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C17H18N4O4/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)11-6-4-10(5-7-11)9-12(22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,20,25)(H,22,23)
InChIKeyAEGGQHBFSYNDCU-UHFFFAOYSA-N
XLogP1.51
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid (CID 10882425) is 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid is CCCCn1c(=O)[nH]c2nc(-c3ccc(CC(=O)O)cc3)[nH]c2c1=O.
What is the InChIKey of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid?
The InChIKey is AEGGQHBFSYNDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)11-6-4-10(5-7-11)9-12(22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,20,25)(H,22,23).
What are the key properties of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid?
2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid has a molecular weight of 342.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenyl]acetic acid is sourced from PubChem (CID 10882425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).