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

C17H18N4O5 — CID 10981207

IUPAC2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C17H18N4O5/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)10-4-6-11(7-5-10)26-9-12(22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,20,25)(H,22,23)
InChIKeyBOYRWECKNBCGJS-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.34
Rot. Bonds7

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

2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid (PubChem CID 10981207) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid
PubChem CID10981207
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid
SMILESCCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2c1=O
InChIInChI=1S/C17H18N4O5/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)10-4-6-11(7-5-10)26-9-12(22)23/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,20,25)(H,22,23)
InChIKeyBOYRWECKNBCGJS-UHFFFAOYSA-N
XLogP1.34
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid (CID 10981207) is 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid is CCCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2c1=O.
What is the InChIKey of 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid?
The InChIKey is BOYRWECKNBCGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-2-3-8-21-16(24)13-15(20-17(21)25)19-14(18-13)10-4-6-11(7-5-10)26-9-12(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)phenoxy]acetic acid?
2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid has a molecular weight of 358.35 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-butyl-2,6-dioxo-3,7-dihydropurin-8-yl)phenoxy]acetic acid is sourced from PubChem (CID 10981207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).