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

C19H25CaN7O6 — CID 173290158

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

calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride (PubChem CID 173290158) has the molecular formula C19H25CaN7O6 and a molecular weight of 487.53 g/mol. Its IUPAC name is calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride.

Molecular Properties

• Compound Name: calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
• PubChem CID: 173290158
• Molecular Formula: C19H25CaN7O6
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.15
• IUPAC Name: calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
• SMILES: Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C19H23N7O6.Ca.2H/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;;;/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);;;/q;+2;2*-1/t11?,12-;;;/m0.../s1
• InChIKey: FHGQVQUSMHWXAR-WMBFYOGGSA-N
• XLogP: -0.44
• TPSA: 211.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride (CID 173290158) is calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride.

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

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

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

The InChIKey is FHGQVQUSMHWXAR-WMBFYOGGSA-N. The full InChI is InChI=1S/C19H23N7O6.Ca.2H/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;;;/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);;;/q;+2;2*-1/t11?,12-;;;/m0.../s1.

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

calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride has a molecular weight of 487.53 g/mol, XLogP of -0.44, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride is sourced from PubChem (CID 173290158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).