2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

C24H24IN5O5 — CID 14016349

IUPAC2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCc2ccc(N)c(I)c2)c1=O
InChIInChI=1S/C24H24IN5O5/c1-2-10-30-23(33)20-22(29(24(30)34)11-9-14-3-8-18(26)17(25)12-14)28-21(27-20)15-4-6-16(7-5-15)35-13-19(31)32/h3-8,12H,2,9-11,13,26H2,1H3,(H,27,28)(H,31,32)
InChIKeyFDRHECYWNARKHY-UHFFFAOYSA-N
MW589.39 g/mol
LogP2.86
Rot. Bonds9

About 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid (PubChem CID 14016349) has the molecular formula C24H24IN5O5 and a molecular weight of 589.39 g/mol. Its IUPAC name is 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
PubChem CID14016349
Molecular FormulaC24H24IN5O5
Molecular Weight589.39 g/mol
Exact Mass589.08
IUPAC Name2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCc2ccc(N)c(I)c2)c1=O
InChIInChI=1S/C24H24IN5O5/c1-2-10-30-23(33)20-22(29(24(30)34)11-9-14-3-8-18(26)17(25)12-14)28-21(27-20)15-4-6-16(7-5-15)35-13-19(31)32/h3-8,12H,2,9-11,13,26H2,1H3,(H,27,28)(H,31,32)
InChIKeyFDRHECYWNARKHY-UHFFFAOYSA-N
XLogP2.86
TPSA145.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.39
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid (CID 14016349) is 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCc2ccc(N)c(I)c2)c1=O.
What is the InChIKey of 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The InChIKey is FDRHECYWNARKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN5O5/c1-2-10-30-23(33)20-22(29(24(30)34)11-9-14-3-8-18(26)17(25)12-14)28-21(27-20)15-4-6-16(7-5-15)35-13-19(31)32/h3-8,12H,2,9-11,13,26H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid has a molecular weight of 589.39 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(4-amino-3-iodophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid is sourced from PubChem (CID 14016349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).