(2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid

C29H40N7O8+ — CID 91117785

About (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 91117785) has the molecular formula C29H40N7O8+ and a molecular weight of 614.68 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 91117785
• Molecular Formula: C29H40N7O8+
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.29
• IUPAC Name: (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3C[C@H](O)C[C@H]3C(=O)O)c2[nH+]1
• InChI: InChI=1S/C29H39N7O8/c1-3-4-12-44-28-32-25(30)24-26(33-28)36(29(42)31-24)11-5-10-34(15-19-8-6-18(7-9-19)13-23(39)43-2)22(38)17-35-16-20(37)14-21(35)27(40)41/h6-9,20-21,37H,3-5,10-17H2,1-2H3,(H,31,42)(H,40,41)(H2,30,32,33)/p+1/t20-,21+/m1/s1
• InChIKey: NNGNPPNJZGEWEC-RTWAWAEBSA-O
• XLogP: -0.05
• TPSA: 207.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 91117785) is (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3C[C@H](O)C[C@H]3C(=O)O)c2[nH+]1.

What is the InChIKey of (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is NNGNPPNJZGEWEC-RTWAWAEBSA-O. The full InChI is InChI=1S/C29H39N7O8/c1-3-4-12-44-28-32-25(30)24-26(33-28)36(29(42)31-24)11-5-10-34(15-19-8-6-18(7-9-19)13-23(39)43-2)22(38)17-35-16-20(37)14-21(35)27(40)41/h6-9,20-21,37H,3-5,10-17H2,1-2H3,(H,31,42)(H,40,41)(H2,30,32,33)/p+1/t20-,21+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 614.68 g/mol, XLogP of -0.05, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91117785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).