(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid

C38H36N7O11P — CID 157191629

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid (PubChem CID 157191629) has the molecular formula C38H36N7O11P and a molecular weight of 797.72 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid
• PubChem CID: 157191629
• Molecular Formula: C38H36N7O11P
• Molecular Weight: 797.72 g/mol
• Exact Mass: 797.22
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid
• SMILES: C#COP(=O)(OCC)OCc1ccc(CC(=O)c2ccccc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C38H36N7O11P/c1-3-53-57(52,54-4-2)55-22-24-11-9-23(10-12-24)19-30(46)28-7-5-6-8-31(28)56-32(47)18-17-29(37(50)51)43-35(48)25-13-15-26(16-14-25)40-20-27-21-41-34-33(42-27)36(49)45-38(39)44-34/h1,5-16,21,29,40H,4,17-20,22H2,2H3,(H,43,48)(H,50,51)(H3,39,41,44,45,49)/t29-,57?/m0/s1
• InChIKey: UUHAISQFSUESAA-QCFQSEQASA-N
• XLogP: 4.17
• TPSA: 264.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.72
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid (CID 157191629) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid is C#COP(=O)(OCC)OCc1ccc(CC(=O)c2ccccc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid?

The InChIKey is UUHAISQFSUESAA-QCFQSEQASA-N. The full InChI is InChI=1S/C38H36N7O11P/c1-3-53-57(52,54-4-2)55-22-24-11-9-23(10-12-24)19-30(46)28-7-5-6-8-31(28)56-32(47)18-17-29(37(50)51)43-35(48)25-13-15-26(16-14-25)40-20-27-21-41-34-33(42-27)36(49)45-38(39)44-34/h1,5-16,21,29,40H,4,17-20,22H2,2H3,(H,43,48)(H,50,51)(H3,39,41,44,45,49)/t29-,57?/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid has a molecular weight of 797.72 g/mol, XLogP of 4.17, 19 rotatable bonds, 5 hydrogen bond donors, and 15 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-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 157191629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).