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

C20H27CaN7O6 — CID 175061991

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

calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride (PubChem CID 175061991) has the molecular formula C20H27CaN7O6 and a molecular weight of 501.56 g/mol. Its IUPAC name is calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride.

Molecular Properties

• Compound Name: calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride
• PubChem CID: 175061991
• Molecular Formula: C20H27CaN7O6
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.16
• IUPAC Name: calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride
• SMILES: CC(CC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C20H25N7O6.Ca.2H/c1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15;;;/h2-5,9,12-13,22,24H,6-8H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,21,23,26,27,29);;;/q;+2;2*-1
• InChIKey: PQFMAMLRUNCIAS-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 211.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride (CID 175061991) is calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride.

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

The canonical SMILES for calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride is CC(CC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)O.[Ca+2].[H-].[H-].

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

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

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

calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride has a molecular weight of 501.56 g/mol, XLogP of -0.19, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid;hydride is sourced from PubChem (CID 175061991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).