2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

C23H22IN5O5 — CID 14016348

IUPAC2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(Cc2ccc(N)c([125I])c2)c1=O
InChIInChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)/i24-2
InChIKeyDKJMGIXWGPEEFF-XXFZXMJFSA-N
MW573.36 g/mol
LogP2.66
Rot. Bonds8

About 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid

2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid (PubChem CID 14016348) has the molecular formula C23H22IN5O5 and a molecular weight of 573.36 g/mol. Its IUPAC name is 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
PubChem CID14016348
Molecular FormulaC23H22IN5O5
Molecular Weight573.36 g/mol
Exact Mass573.07
IUPAC Name2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(Cc2ccc(N)c([125I])c2)c1=O
InChIInChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)/i24-2
InChIKeyDKJMGIXWGPEEFF-XXFZXMJFSA-N
XLogP2.66
TPSA145.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.36
LogP ≤ 52.66
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-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid (CID 14016348) is 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(Cc2ccc(N)c([125I])c2)c1=O.
What is the InChIKey of 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
The InChIKey is DKJMGIXWGPEEFF-XXFZXMJFSA-N. The full InChI is InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)/i24-2.
What are the key properties of 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid?
2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid has a molecular weight of 573.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-amino-3-(125I)iodophenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid is sourced from PubChem (CID 14016348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).