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

C29H41N7O6 — CID 69091728

IUPAC2-[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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(C(C)C(=O)O)cc3)C(=O)CN3CCC[C@H]3CO)c2n1
InChIInChI=1S/C29H41N7O6/c1-3-4-15-42-28-32-25(30)24-26(33-28)36(29(41)31-24)14-6-13-35(23(38)17-34-12-5-7-22(34)18-37)16-20-8-10-21(11-9-20)19(2)27(39)40/h8-11,19,22,37H,3-7,12-18H2,1-2H3,(H,31,41)(H,39,40)(H2,30,32,33)/t19?,22-/m0/s1
InChIKeyVCAHNLNWLWAWKH-BPARTEKVSA-N
MW583.69 g/mol
LogP1.94
Rot. Bonds15

About 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

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 (PubChem CID 69091728) has the molecular formula C29H41N7O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID69091728
Molecular FormulaC29H41N7O6
Molecular Weight583.69 g/mol
Exact Mass583.31
IUPAC Name2-[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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(C(C)C(=O)O)cc3)C(=O)CN3CCC[C@H]3CO)c2n1
InChIInChI=1S/C29H41N7O6/c1-3-4-15-42-28-32-25(30)24-26(33-28)36(29(41)31-24)14-6-13-35(23(38)17-34-12-5-7-22(34)18-37)16-20-8-10-21(11-9-20)19(2)27(39)40/h8-11,19,22,37H,3-7,12-18H2,1-2H3,(H,31,41)(H,39,40)(H2,30,32,33)/t19?,22-/m0/s1
InChIKeyVCAHNLNWLWAWKH-BPARTEKVSA-N
XLogP1.94
TPSA179.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(C(C)C(=O)O)cc3)C(=O)CN3CCC[C@H]3CO)c2n1.
What is the InChIKey of 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?
The InChIKey is VCAHNLNWLWAWKH-BPARTEKVSA-N. The full InChI is InChI=1S/C29H41N7O6/c1-3-4-15-42-28-32-25(30)24-26(33-28)36(29(41)31-24)14-6-13-35(23(38)17-34-12-5-7-22(34)18-37)16-20-8-10-21(11-9-20)19(2)27(39)40/h8-11,19,22,37H,3-7,12-18H2,1-2H3,(H,31,41)(H,39,40)(H2,30,32,33)/t19?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.69 g/mol, XLogP of 1.94, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69091728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).