(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid

C24H33N7O6 — CID 154029532

About (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid (PubChem CID 154029532) has the molecular formula C24H33N7O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid
• PubChem CID: 154029532
• Molecular Formula: C24H33N7O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.25
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid
• SMILES: CCCCCOC(=O)CC[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O
• InChI: InChI=1S/C24H33N7O6/c1-2-3-4-11-37-18(32)10-9-17(23(35)36)29-21(33)14-5-7-15(8-6-14)26-12-16-13-27-20-19(28-16)22(34)31-24(25)30-20/h5-8,16-17,26,28H,2-4,9-13H2,1H3,(H,29,33)(H,35,36)(H4,25,27,30,31,34)/t16?,17-/m0/s1
• InChIKey: AKXNJXWRIOWRPF-DJNXLDHESA-N
• XLogP: 1.37
• TPSA: 200.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid (CID 154029532) is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid is CCCCCOC(=O)CC[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid?

The InChIKey is AKXNJXWRIOWRPF-DJNXLDHESA-N. The full InChI is InChI=1S/C24H33N7O6/c1-2-3-4-11-37-18(32)10-9-17(23(35)36)29-21(33)14-5-7-15(8-6-14)26-12-16-13-27-20-19(28-16)22(34)31-24(25)30-20/h5-8,16-17,26,28H,2-4,9-13H2,1H3,(H,29,33)(H,35,36)(H4,25,27,30,31,34)/t16?,17-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid has a molecular weight of 515.57 g/mol, XLogP of 1.37, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-5-pentoxypentanoic acid is sourced from PubChem (CID 154029532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).