2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid

C25H36N6O5 — CID 67404691

IUPAC2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCN(CCOC)Cc3cc(CC(=O)O)ccc3CC)c2n1
InChIInChI=1S/C25H36N6O5/c1-4-6-12-36-24-28-22(26)21-23(29-24)31(25(34)27-21)10-9-30(11-13-35-3)16-19-14-17(15-20(32)33)7-8-18(19)5-2/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,27,34)(H,32,33)(H2,26,28,29)
InChIKeyRRFKHYPPTIESIX-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.22
Rot. Bonds15

About 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid

2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid (PubChem CID 67404691) has the molecular formula C25H36N6O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid
PubChem CID67404691
Molecular FormulaC25H36N6O5
Molecular Weight500.60 g/mol
Exact Mass500.27
IUPAC Name2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCN(CCOC)Cc3cc(CC(=O)O)ccc3CC)c2n1
InChIInChI=1S/C25H36N6O5/c1-4-6-12-36-24-28-22(26)21-23(29-24)31(25(34)27-21)10-9-30(11-13-35-3)16-19-14-17(15-20(32)33)7-8-18(19)5-2/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,27,34)(H,32,33)(H2,26,28,29)
InChIKeyRRFKHYPPTIESIX-UHFFFAOYSA-N
XLogP2.22
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid with MolForge

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Related Compounds

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
CID 91052886
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-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
CID 11620313
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide
CID 86705743
[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate
CID 11706932
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid (CID 67404691) is 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCN(CCOC)Cc3cc(CC(=O)O)ccc3CC)c2n1.
What is the InChIKey of 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid?
The InChIKey is RRFKHYPPTIESIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5/c1-4-6-12-36-24-28-22(26)21-23(29-24)31(25(34)27-21)10-9-30(11-13-35-3)16-19-14-17(15-20(32)33)7-8-18(19)5-2/h7-8,14H,4-6,9-13,15-16H2,1-3H3,(H,27,34)(H,32,33)(H2,26,28,29).
What are the key properties of 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid?
2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid has a molecular weight of 500.60 g/mol, XLogP of 2.22, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid is sourced from PubChem (CID 67404691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).