2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid

C19H24N6O5 — CID 69073071

IUPAC2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCNC(C(=O)O)c3ccc(O)cc3)c2n1
InChIInChI=1S/C19H24N6O5/c1-2-3-10-30-18-23-15(20)14-16(24-18)25(19(29)22-14)9-8-21-13(17(27)28)11-4-6-12(26)7-5-11/h4-7,13,21,26H,2-3,8-10H2,1H3,(H,22,29)(H,27,28)(H2,20,23,24)
InChIKeyXVHLPDBMHSDRLF-UHFFFAOYSA-N
MW416.44 g/mol
LogP1.00
Rot. Bonds10

About 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid

2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 69073071) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid
PubChem CID69073071
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCNC(C(=O)O)c3ccc(O)cc3)c2n1
InChIInChI=1S/C19H24N6O5/c1-2-3-10-30-18-23-15(20)14-16(24-18)25(19(29)22-14)9-8-21-13(17(27)28)11-4-6-12(26)7-5-11/h4-7,13,21,26H,2-3,8-10H2,1H3,(H,22,29)(H,27,28)(H2,20,23,24)
InChIKeyXVHLPDBMHSDRLF-UHFFFAOYSA-N
XLogP1.00
TPSA168.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid (CID 69073071) is 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCNC(C(=O)O)c3ccc(O)cc3)c2n1.
What is the InChIKey of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is XVHLPDBMHSDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-2-3-10-30-18-23-15(20)14-16(24-18)25(19(29)22-14)9-8-21-13(17(27)28)11-4-6-12(26)7-5-11/h4-7,13,21,26H,2-3,8-10H2,1H3,(H,22,29)(H,27,28)(H2,20,23,24).
What are the key properties of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid?
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 416.44 g/mol, XLogP of 1.00, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 69073071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).