calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)

C40H48CaN14O12 — CID 138059374

About calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)

calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) (PubChem CID 138059374) has the molecular formula C40H48CaN14O12 and a molecular weight of 956.99 g/mol. Its IUPAC name is calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate).

Molecular Properties

• Compound Name: calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
• PubChem CID: 138059374
• Molecular Formula: C40H48CaN14O12
• Molecular Weight: 956.99 g/mol
• Exact Mass: 956.32
• IUPAC Name: calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
• SMILES: CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc2)CN=C2N=C(N)NC(=O)C21.CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc2)CN=C2N=C(N)NC(=O)C21.[Ca+2]
• InChI: InChI=1S/2C20H25N7O6.Ca/c2*1-27-12(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*2-5,12-13,15,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,23,25,26,31);/q;;+2/p-2/t2*12?,13-,15?;/m00./s1
• InChIKey: CKUCEGOMWSSVHO-FDVZXHIXSA-L
• XLogP: -5.71
• TPSA: 403.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.99
LogP ≤ 5	-5.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The IUPAC name of calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) (CID 138059374) is calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate).

What is the SMILES notation for calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The canonical SMILES for calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) is CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc2)CN=C2N=C(N)NC(=O)C21.CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc2)CN=C2N=C(N)NC(=O)C21.[Ca+2].

What is the InChIKey of calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The InChIKey is CKUCEGOMWSSVHO-FDVZXHIXSA-L. The full InChI is InChI=1S/2C20H25N7O6.Ca/c2*1-27-12(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*2-5,12-13,15,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,23,25,26,31);/q;;+2/p-2/t2*12?,13-,15?;/m00./s1.

What are the key properties of calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) has a molecular weight of 956.99 g/mol, XLogP of -5.71, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) is sourced from PubChem (CID 138059374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).