(2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

C37H30N7O12P — CID 136596481

About (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 136596481) has the molecular formula C37H30N7O12P and a molecular weight of 795.66 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 136596481
• Molecular Formula: C37H30N7O12P
• Molecular Weight: 795.66 g/mol
• Exact Mass: 795.17
• IUPAC Name: (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• SMILES: C#COP(=O)(OC#C)OCc1ccc(OC(=O)c2ccccc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1
• InChI: InChI=1S/C37H30N7O12P/c1-3-53-57(52,54-4-2)55-21-22-9-15-26(16-10-22)56-36(51)27-7-5-6-8-28(27)42-37-43-32-31(34(48)44-37)40-25(20-39-32)19-38-24-13-11-23(12-14-24)33(47)41-29(35(49)50)17-18-30(45)46/h1-2,5-16,20,29,38H,17-19,21H2,(H,41,47)(H,45,46)(H,49,50)(H2,39,42,43,44,48)/t29-/m0/s1
• InChIKey: YDEBEVGSFKJZFI-LJAQVGFWSA-N
• XLogP: 4.18
• TPSA: 270.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	6
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-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 136596481) is (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is C#COP(=O)(OC#C)OCc1ccc(OC(=O)c2ccccc2Nc2nc3ncc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)nc3c(=O)[nH]2)cc1.

What is the InChIKey of (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is YDEBEVGSFKJZFI-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H30N7O12P/c1-3-53-57(52,54-4-2)55-21-22-9-15-26(16-10-22)56-36(51)27-7-5-6-8-28(27)42-37-43-32-31(34(48)44-37)40-25(20-39-32)19-38-24-13-11-23(12-14-24)33(47)41-29(35(49)50)17-18-30(45)46/h1-2,5-16,20,29,38H,17-19,21H2,(H,41,47)(H,45,46)(H,49,50)(H2,39,42,43,44,48)/t29-/m0/s1.

What are the key properties of (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 795.66 g/mol, XLogP of 4.18, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136596481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).