(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid

C30H42N8O8 — CID 135967069

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid (PubChem CID 135967069) has the molecular formula C30H42N8O8 and a molecular weight of 642.71 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid
• PubChem CID: 135967069
• Molecular Formula: C30H42N8O8
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.31
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid
• SMILES: NCCCOCCOCCOCCCCC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C30H42N8O8/c31-11-3-13-45-15-17-46-16-14-44-12-2-1-4-23(39)9-10-24(29(42)43)36-27(40)20-5-7-21(8-6-20)33-18-22-19-34-26-25(35-22)28(41)38-30(32)37-26/h5-8,19,24,33H,1-4,9-18,31H2,(H,36,40)(H,42,43)(H3,32,34,37,38,41)/t24-/m1/s1
• InChIKey: PVRDKDREQYWIMM-XMMPIXPASA-N
• XLogP: 1.01
• TPSA: 246.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid (CID 135967069) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid is NCCCOCCOCCOCCCCC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid?

The InChIKey is PVRDKDREQYWIMM-XMMPIXPASA-N. The full InChI is InChI=1S/C30H42N8O8/c31-11-3-13-45-15-17-46-16-14-44-12-2-1-4-23(39)9-10-24(29(42)43)36-27(40)20-5-7-21(8-6-20)33-18-22-19-34-26-25(35-22)28(41)38-30(32)37-26/h5-8,19,24,33H,1-4,9-18,31H2,(H,36,40)(H,42,43)(H3,32,34,37,38,41)/t24-/m1/s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid?

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid has a molecular weight of 642.71 g/mol, XLogP of 1.01, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid is sourced from PubChem (CID 135967069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).