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

C17H24N8O7S — CID 139600815

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

2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 139600815) has the molecular formula C17H24N8O7S and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 139600815
• Molecular Formula: C17H24N8O7S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncn(CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c2c(=O)[nH]1
• InChI: InChI=1S/C17H24N8O7S/c18-8(16(31)32)1-2-10(26)22-9(14(29)20-5-11(27)28)6-33-4-3-25-7-21-13-12(25)15(30)24-17(19)23-13/h7-9H,1-6,18H2,(H,20,29)(H,22,26)(H,27,28)(H,31,32)(H3,19,23,24,30)
• InChIKey: OMBANDXHJRVCNU-UHFFFAOYSA-N
• XLogP: -2.69
• TPSA: 248.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	7
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 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 139600815) is 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is Nc1nc2ncn(CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c2c(=O)[nH]1.

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

The InChIKey is OMBANDXHJRVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O7S/c18-8(16(31)32)1-2-10(26)22-9(14(29)20-5-11(27)28)6-33-4-3-25-7-21-13-12(25)15(30)24-17(19)23-13/h7-9H,1-6,18H2,(H,20,29)(H,22,26)(H,27,28)(H,31,32)(H3,19,23,24,30).

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

2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 484.50 g/mol, XLogP of -2.69, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139600815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).