2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C17H24N8O7S — CID 137185495

About 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 137185495) has the molecular formula C17H24N8O7S and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 137185495
• Molecular Formula: C17H24N8O7S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(n1cnc2nc(N)[nH]c(=O)c21)C(N)(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H24N8O7S/c1-7(25-6-21-12-11(25)14(30)24-16(18)23-12)17(19,15(31)32)3-2-9(26)22-8(5-33)13(29)20-4-10(27)28/h6-8,33H,2-5,19H2,1H3,(H,20,29)(H,22,26)(H,27,28)(H,31,32)(H3,18,23,24,30)
• InChIKey: MBLJLUWLLUOCFL-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 248.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 137185495) is 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CC(n1cnc2nc(N)[nH]c(=O)c21)C(N)(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MBLJLUWLLUOCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O7S/c1-7(25-6-21-12-11(25)14(30)24-16(18)23-12)17(19,15(31)32)3-2-9(26)22-8(5-33)13(29)20-4-10(27)28/h6-8,33H,2-5,19H2,1H3,(H,20,29)(H,22,26)(H,27,28)(H,31,32)(H3,18,23,24,30).

What are the key properties of 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 484.50 g/mol, XLogP of -2.56, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[1-(2-amino-6-oxo-1H-purin-7-yl)ethyl]-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137185495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).