calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate

C20H23CaN7O8 — CID 171360707

About calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate

calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate (PubChem CID 171360707) has the molecular formula C20H23CaN7O8 and a molecular weight of 529.52 g/mol. Its IUPAC name is calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate.

Molecular Properties

• Compound Name: calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate
• PubChem CID: 171360707
• Molecular Formula: C20H23CaN7O8
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.12
• IUPAC Name: calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate
• SMILES: NC1=NC2=NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)N(C=O)C2C(=O)N1.O.[Ca+2]
• InChI: InChI=1S/C20H23N7O7.Ca.H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32);;1H2/q;+2;/p-2/t12?,13-,15?;;/m0../s1
• InChIKey: HQUIHUYSOIILOV-LFYPHSHQSA-L
• XLogP: -5.68
• TPSA: 253.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	4
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-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate?

The IUPAC name of calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate (CID 171360707) is calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate.

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

The canonical SMILES for calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate is NC1=NC2=NCC(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)N(C=O)C2C(=O)N1.O.[Ca+2].

What is the InChIKey of calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate?

The InChIKey is HQUIHUYSOIILOV-LFYPHSHQSA-L. The full InChI is InChI=1S/C20H23N7O7.Ca.H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;/h1-4,9,12-13,15,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,23,25,26,32);;1H2/q;+2;/p-2/t12?,13-,15?;;/m0../s1.

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

calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate has a molecular weight of 529.52 g/mol, XLogP of -5.68, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate is sourced from PubChem (CID 171360707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).