calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid

C21H25CaN7O7+2 — CID 135502266

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

calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid (PubChem CID 135502266) has the molecular formula C21H25CaN7O7+2 and a molecular weight of 527.55 g/mol. Its IUPAC name is calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135502266
• Molecular Formula: C21H25CaN7O7+2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.14
• IUPAC Name: calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
• SMILES: CC(=O)N(CC1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.[Ca+2]
• InChI: InChI=1S/C21H25N7O7.Ca/c1-10(29)28(9-12-8-23-17-16(24-12)19(33)27-21(22)26-17)13-4-2-11(3-5-13)18(32)25-14(20(34)35)6-7-15(30)31;/h2-5,12,14,24H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,22,23,26,27,33);/q;+2
• InChIKey: UUKWOLRODZTEEP-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 219.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid (CID 135502266) is calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid is CC(=O)N(CC1CNc2nc(N)[nH]c(=O)c2N1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.[Ca+2].

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

The InChIKey is UUKWOLRODZTEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O7.Ca/c1-10(29)28(9-12-8-23-17-16(24-12)19(33)27-21(22)26-17)13-4-2-11(3-5-13)18(32)25-14(20(34)35)6-7-15(30)31;/h2-5,12,14,24H,6-9H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H4,22,23,26,27,33);/q;+2.

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

calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid has a molecular weight of 527.55 g/mol, XLogP of -0.72, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for calcium 2-[[4-[acetyl-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135502266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).