calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

C40H44CaN14O12 — CID 172740472

About calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)

calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate) (PubChem CID 172740472) has the molecular formula C40H44CaN14O12 and a molecular weight of 952.96 g/mol. Its IUPAC name is calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate).

Molecular Properties

• Compound Name: calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)
• PubChem CID: 172740472
• Molecular Formula: C40H44CaN14O12
• Molecular Weight: 952.96 g/mol
• Exact Mass: 952.29
• IUPAC Name: calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)
• SMILES: Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)CC1CN2.Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)CC1CN2.[Ca+2]
• InChI: InChI=1S/2C20H23N7O6.Ca/c2*21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;/h2*1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31);/q;;+2/p-2/t2*12?,13-;/m00./s1
• InChIKey: JAJSHPPRUKXPEW-ACGFUFEJSA-L
• XLogP: -4.09
• TPSA: 393.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.96
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The IUPAC name of calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate) (CID 172740472) is calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate).

What is the SMILES notation for calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The canonical SMILES for calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate) is Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)CC1CN2.Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)CC1CN2.[Ca+2].

What is the InChIKey of calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The InChIKey is JAJSHPPRUKXPEW-ACGFUFEJSA-L. The full InChI is InChI=1S/2C20H23N7O6.Ca/c2*21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;/h2*1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31);/q;;+2/p-2/t2*12?,13-;/m00./s1.

What are the key properties of calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate) has a molecular weight of 952.96 g/mol, XLogP of -4.09, 14 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-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate) is sourced from PubChem (CID 172740472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).