calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate

C21H23CaN7O7 — CID 135549407

About calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate

calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate (PubChem CID 135549407) has the molecular formula C21H23CaN7O7 and a molecular weight of 525.54 g/mol. Its IUPAC name is calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate.

Molecular Properties

• Compound Name: calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate
• PubChem CID: 135549407
• Molecular Formula: C21H23CaN7O7
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.13
• IUPAC Name: calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate
• SMILES: Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2.[Ca+2]
• InChI: InChI=1S/C21H25N7O7.Ca/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)8-23-12-6-4-11(5-7-12)18(32)25-14(20(34)35)2-1-3-15(30)31;/h4-7,10,13-14,23H,1-3,8-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33);/q;+2/p-2/t13-,14+;/m1./s1
• InChIKey: WBLGSPHVSAZTHQ-DFQHDRSWSA-L
• XLogP: -3.39
• TPSA: 225.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate?

The IUPAC name of calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate (CID 135549407) is calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate.

What is the SMILES notation for calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate?

The canonical SMILES for calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate is Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2.[Ca+2].

What is the InChIKey of calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate?

The InChIKey is WBLGSPHVSAZTHQ-DFQHDRSWSA-L. The full InChI is InChI=1S/C21H25N7O7.Ca/c22-21-26-17-16(19(33)27-21)28(10-29)13(9-24-17)8-23-12-6-4-11(5-7-12)18(32)25-14(20(34)35)2-1-3-15(30)31;/h4-7,10,13-14,23H,1-3,8-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,22,24,26,27,33);/q;+2/p-2/t13-,14+;/m1./s1.

What are the key properties of calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate?

calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate has a molecular weight of 525.54 g/mol, XLogP of -3.39, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for calcium (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]hexanedioate is sourced from PubChem (CID 135549407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).