2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid

C18H21N5O5 — CID 58942868

IUPAC2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCOc3ccccc3C(=O)O)c2n1
InChIInChI=1S/C18H21N5O5/c1-2-3-9-28-17-21-14(19)13-15(22-17)23(18(26)20-13)8-10-27-12-7-5-4-6-11(12)16(24)25/h4-7H,2-3,8-10H2,1H3,(H,20,26)(H,24,25)(H2,19,21,22)
InChIKeyCPVXJVNWODDDCL-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.66
Rot. Bonds9

About 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid

2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid (PubChem CID 58942868) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
PubChem CID58942868
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCOc3ccccc3C(=O)O)c2n1
InChIInChI=1S/C18H21N5O5/c1-2-3-9-28-17-21-14(19)13-15(22-17)23(18(26)20-13)8-10-27-12-7-5-4-6-11(12)16(24)25/h4-7H,2-3,8-10H2,1H3,(H,20,26)(H,24,25)(H2,19,21,22)
InChIKeyCPVXJVNWODDDCL-UHFFFAOYSA-N
XLogP1.66
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-amino-2-methyl-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58552079
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid
CID 69073071
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
CID 69099813
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate
CID 69475226
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid (CID 58942868) is 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCOc3ccccc3C(=O)O)c2n1.
What is the InChIKey of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
The InChIKey is CPVXJVNWODDDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-2-3-9-28-17-21-14(19)13-15(22-17)23(18(26)20-13)8-10-27-12-7-5-4-6-11(12)16(24)25/h4-7H,2-3,8-10H2,1H3,(H,20,26)(H,24,25)(H2,19,21,22).
What are the key properties of 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid?
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid has a molecular weight of 387.40 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid is sourced from PubChem (CID 58942868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).