calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate

C20H23CaN7O6 — CID 136961198

About calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate

calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate (PubChem CID 136961198) has the molecular formula C20H23CaN7O6 and a molecular weight of 502.49 g/mol. Its IUPAC name is calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate.

Molecular Properties

• Compound Name: calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
• PubChem CID: 136961198
• Molecular Formula: C20H23CaN7O6
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.15
• IUPAC Name: calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
• SMILES: CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[13C@@H]([13CH2][13CH2][13C](=O)[O-])[13C](=O)[O-])cc1.[Ca+2]
• InChI: InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12?,13-;/m0./s1/i6+1,7+1,13+1,14+1,19+1
• InChIKey: VWBBRFHSPXRJQD-LALGMWLBSA-L
• XLogP: -3.31
• TPSA: 208.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?

The IUPAC name of calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate (CID 136961198) is calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate.

What is the SMILES notation for calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?

The canonical SMILES for calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate is CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[13C@@H]([13CH2][13CH2][13C](=O)[O-])[13C](=O)[O-])cc1.[Ca+2].

What is the InChIKey of calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?

The InChIKey is VWBBRFHSPXRJQD-LALGMWLBSA-L. The full InChI is InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12?,13-;/m0./s1/i6+1,7+1,13+1,14+1,19+1;.

What are the key properties of calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate?

calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate has a molecular weight of 502.49 g/mol, XLogP of -3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate is sourced from PubChem (CID 136961198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).