2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid

C25H37N7O4 — CID 68927873

IUPAC2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCNC)Cc3cccc(CC(=O)O)c3)c2n1
InChIInChI=1S/C25H37N7O4/c1-3-4-14-36-24-29-22(26)21-23(30-24)32(25(35)28-21)13-7-12-31(11-6-10-27-2)17-19-9-5-8-18(15-19)16-20(33)34/h5,8-9,15,27H,3-4,6-7,10-14,16-17H2,1-2H3,(H,28,35)(H,33,34)(H2,26,29,30)
InChIKeyGSMRZDIUVXZOOI-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.01
Rot. Bonds16

About 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid (PubChem CID 68927873) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
PubChem CID68927873
Molecular FormulaC25H37N7O4
Molecular Weight499.62 g/mol
Exact Mass499.29
IUPAC Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCNC)Cc3cccc(CC(=O)O)c3)c2n1
InChIInChI=1S/C25H37N7O4/c1-3-4-14-36-24-29-22(26)21-23(30-24)32(25(35)28-21)13-7-12-31(11-6-10-27-2)17-19-9-5-8-18(15-19)16-20(33)34/h5,8-9,15,27H,3-4,6-7,10-14,16-17H2,1-2H3,(H,28,35)(H,33,34)(H2,26,29,30)
InChIKeyGSMRZDIUVXZOOI-UHFFFAOYSA-N
XLogP2.01
TPSA151.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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
[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid
CID 67404691
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
[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
CID 91052886
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
2-[3-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]-N-piperidin-4-ylanilino]methyl]phenyl]acetic acid
CID 69136397
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate
CID 24962064
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid (CID 68927873) is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCNC)Cc3cccc(CC(=O)O)c3)c2n1.
What is the InChIKey of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid?
The InChIKey is GSMRZDIUVXZOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O4/c1-3-4-14-36-24-29-22(26)21-23(30-24)32(25(35)28-21)13-7-12-31(11-6-10-27-2)17-19-9-5-8-18(15-19)16-20(33)34/h5,8-9,15,27H,3-4,6-7,10-14,16-17H2,1-2H3,(H,28,35)(H,33,34)(H2,26,29,30).
What are the key properties of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid?
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid has a molecular weight of 499.62 g/mol, XLogP of 2.01, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 68927873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).