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

C25H34N6O5S — CID 66781407

IUPAC2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C(=O)CSC)c2n1
InChIInChI=1S/C25H34N6O5S/c1-4-5-12-36-24-28-21(26)20-22(29-24)31(25(35)27-20)11-7-10-30(19(32)15-37-3)14-17-8-6-9-18(13-17)16(2)23(33)34/h6,8-9,13,16H,4-5,7,10-12,14-15H2,1-3H3,(H,27,35)(H,33,34)(H2,26,28,29)
InChIKeyMFJBMOGXIRRXAF-UHFFFAOYSA-N
MW530.65 g/mol
LogP2.85
Rot. Bonds14

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

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid (PubChem CID 66781407) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid
PubChem CID66781407
Molecular FormulaC25H34N6O5S
Molecular Weight530.65 g/mol
Exact Mass530.23
IUPAC Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C(=O)CSC)c2n1
InChIInChI=1S/C25H34N6O5S/c1-4-5-12-36-24-28-21(26)20-22(29-24)31(25(35)27-20)11-7-10-30(19(32)15-37-3)14-17-8-6-9-18(13-17)16(2)23(33)34/h6,8-9,13,16H,4-5,7,10-12,14-15H2,1-3H3,(H,27,35)(H,33,34)(H2,26,28,29)
InChIKeyMFJBMOGXIRRXAF-UHFFFAOYSA-N
XLogP2.85
TPSA156.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid
CID 66781810
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid
CID 16719045
2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]propanoic acid
CID 69091728
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
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
[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
CID 66782021
methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 66781975
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
2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
CID 67389642
ethyl 4-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 66781395

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid (CID 66781407) is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C(=O)CSC)c2n1.
What is the InChIKey of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is MFJBMOGXIRRXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5S/c1-4-5-12-36-24-28-21(26)20-22(29-24)31(25(35)27-20)11-7-10-30(19(32)15-37-3)14-17-8-6-9-18(13-17)16(2)23(33)34/h6,8-9,13,16H,4-5,7,10-12,14-15H2,1-3H3,(H,27,35)(H,33,34)(H2,26,28,29).
What are the key properties of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid?
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 530.65 g/mol, XLogP of 2.85, 14 rotatable bonds, 3 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-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66781407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).