calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)

C40H48CaN14O12 — CID 158386411

About calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)

calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) (PubChem CID 158386411) 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-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate).

Molecular Properties

• Compound Name: calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
• PubChem CID: 158386411
• Molecular Formula: C40H48CaN14O12
• Molecular Weight: 956.99 g/mol
• Exact Mass: 956.32
• IUPAC Name: calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
• SMILES: CC(C[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)[O-].CC(C[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C20H25N7O6.Ca/c2*1-9(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*2-5,9,12-13,22,24H,6-8H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,21,23,26,27,29);/q;;+2/p-2/t2*9?,12?,13-;/m00./s1
• InChIKey: UHRICJZASZXCJB-AFIFBUHDSA-L
• XLogP: -3.12
• TPSA: 428.78 Ų
• H-Bond Donors: 14
• 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	-3.12
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?

The IUPAC name of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) (CID 158386411) is calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate).

What is the SMILES notation for calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?

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

What is the InChIKey of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?

The InChIKey is UHRICJZASZXCJB-AFIFBUHDSA-L. The full InChI is InChI=1S/2C20H25N7O6.Ca/c2*1-9(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*2-5,9,12-13,22,24H,6-8H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,21,23,26,27,29);/q;;+2/p-2/t2*9?,12?,13-;/m00./s1.

What are the key properties of calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)?

calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) has a molecular weight of 956.99 g/mol, XLogP of -3.12, 18 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate) is sourced from PubChem (CID 158386411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).