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

C35H34N7O12P — CID 136506692

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid (PubChem CID 136506692) has the molecular formula C35H34N7O12P and a molecular weight of 775.67 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid
• PubChem CID: 136506692
• Molecular Formula: C35H34N7O12P
• Molecular Weight: 775.67 g/mol
• Exact Mass: 775.20
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid
• SMILES: C#COP(=O)(OC#C)OCCCCOC(=O)c1ccc(C)cc1OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C35H34N7O12P/c1-4-51-55(49,52-5-2)53-17-7-6-16-50-34(48)25-13-8-21(3)18-27(25)54-28(43)15-14-26(33(46)47)40-31(44)22-9-11-23(12-10-22)37-19-24-20-38-30-29(39-24)32(45)42-35(36)41-30/h1-2,8-13,18,20,26,37H,6-7,14-17,19H2,3H3,(H,40,44)(H,46,47)(H3,36,38,41,42,45)/t26-/m0/s1
• InChIKey: PQVRYIWHDHRUAW-SANMLTNESA-N
• XLogP: 3.06
• TPSA: 273.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.67
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid (CID 136506692) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-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-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid is C#COP(=O)(OC#C)OCCCCOC(=O)c1ccc(C)cc1OC(=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-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid?

The InChIKey is PQVRYIWHDHRUAW-SANMLTNESA-N. The full InChI is InChI=1S/C35H34N7O12P/c1-4-51-55(49,52-5-2)53-17-7-6-16-50-34(48)25-13-8-21(3)18-27(25)54-28(43)15-14-26(33(46)47)40-31(44)22-9-11-23(12-10-22)37-19-24-20-38-30-29(39-24)32(45)42-35(36)41-30/h1-2,8-13,18,20,26,37H,6-7,14-17,19H2,3H3,(H,40,44)(H,46,47)(H3,36,38,41,42,45)/t26-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid has a molecular weight of 775.67 g/mol, XLogP of 3.06, 19 rotatable bonds, 5 hydrogen bond donors, and 16 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-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 136506692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).