copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)

C57H54CuN21NaO18 — CID 175191923

About copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)

copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) (PubChem CID 175191923) has the molecular formula C57H54CuN21NaO18 and a molecular weight of 1407.72 g/mol. Its IUPAC name is copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate).

Molecular Properties

• Compound Name: copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
• PubChem CID: 175191923
• Molecular Formula: C57H54CuN21NaO18
• Molecular Weight: 1407.72 g/mol
• Exact Mass: 1406.31
• IUPAC Name: copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH]1.[Cu+2].[Na+]
• InChI: InChI=1S/3C19H19N7O6.Cu.Na/c3*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;;/h3*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);;/q;;;+2;+1/p-3/t3*12-;;/m000../s1
• InChIKey: ADAQVRGURMCXFT-BFQBFRDYSA-K
• XLogP: -7.14
• TPSA: 648.33 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.72
LogP ≤ 5	-7.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The IUPAC name of copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) (CID 175191923) is copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate).

What is the SMILES notation for copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The canonical SMILES for copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH]1.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc3)nc2c(=O)[nH]1.[Cu+2].[Na+].

What is the InChIKey of copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

The InChIKey is ADAQVRGURMCXFT-BFQBFRDYSA-K. The full InChI is InChI=1S/3C19H19N7O6.Cu.Na/c3*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;;/h3*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);;/q;;;+2;+1/p-3/t3*12-;;/m000../s1.

What are the key properties of copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)?

copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) has a molecular weight of 1407.72 g/mol, XLogP of -7.14, 27 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate) is sourced from PubChem (CID 175191923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).