(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium

C35H59N8O6+ — CID 174793751

About (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium

(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium (PubChem CID 174793751) has the molecular formula C35H59N8O6+ and a molecular weight of 687.91 g/mol. Its IUPAC name is (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium
• PubChem CID: 174793751
• Molecular Formula: C35H59N8O6+
• Molecular Weight: 687.91 g/mol
• Exact Mass: 687.46
• IUPAC Name: (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C19H23N7O6.C16H36N/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);5-16H2,1-4H3/q;+1/t11-,12+;/m1./s1
• InChIKey: RUJYHAWOMLUBCS-LYCTWNKOSA-N
• XLogP: 4.72
• TPSA: 211.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.91
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium?

The IUPAC name of (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium (CID 174793751) is (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium.

What is the SMILES notation for (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium?

The canonical SMILES for (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium?

The InChIKey is RUJYHAWOMLUBCS-LYCTWNKOSA-N. The full InChI is InChI=1S/C19H23N7O6.C16H36N/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);5-16H2,1-4H3/q;+1/t11-,12+;/m1./s1.

What are the key properties of (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium?

(2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium has a molecular weight of 687.91 g/mol, XLogP of 4.72, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;tetrabutylazanium is sourced from PubChem (CID 174793751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).