(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid

C27H33N7O7 — CID 174796756

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid (PubChem CID 174796756) has the molecular formula C27H33N7O7 and a molecular weight of 567.60 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid
• PubChem CID: 174796756
• Molecular Formula: C27H33N7O7
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.24
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid
• SMILES: CCCCCCCC(=O)OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C27H33N7O7/c1-2-3-4-5-6-7-20(35)41-21(36)13-12-19(26(39)40)32-24(37)16-8-10-17(11-9-16)29-14-18-15-30-23-22(31-18)25(38)34-27(28)33-23/h8-11,15,19,29H,2-7,12-14H2,1H3,(H,32,37)(H,39,40)(H3,28,30,33,34,38)/t19-/m0/s1
• InChIKey: KFXGPGQZHIJAMD-IBGZPJMESA-N
• XLogP: 2.30
• TPSA: 219.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid (CID 174796756) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid is CCCCCCCC(=O)OC(=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-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid?

The InChIKey is KFXGPGQZHIJAMD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N7O7/c1-2-3-4-5-6-7-20(35)41-21(36)13-12-19(26(39)40)32-24(37)16-8-10-17(11-9-16)29-14-18-15-30-23-22(31-18)25(38)34-27(28)33-23/h8-11,15,19,29H,2-7,12-14H2,1H3,(H,32,37)(H,39,40)(H3,28,30,33,34,38)/t19-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid has a molecular weight of 567.60 g/mol, XLogP of 2.30, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-octanoyloxy-5-oxopentanoic acid is sourced from PubChem (CID 174796756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).