CID 131856875

C20H20N6Na2O9S — CID 131856875

About CID 131856875

CID 131856875 (PubChem CID 131856875) has the molecular formula C20H20N6Na2O9S and a molecular weight of 566.46 g/mol.

Molecular Properties

• Compound Name: CID 131856875
• PubChem CID: 131856875
• Molecular Formula: C20H20N6Na2O9S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.08
• IUPAC Name: —
• SMILES: CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21.[Na].[Na]
• InChI: InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/t12-,18-,20+;;/m1../s1
• InChIKey: WXZMENVSIQCXRV-GDUWRUPCSA-N
• XLogP: -1.89
• TPSA: 206.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 131856875?

The IUPAC name of CID 131856875 (CID 131856875) is not available.

What is the SMILES notation for CID 131856875?

The canonical SMILES for CID 131856875 is CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21.[Na].[Na].

What is the InChIKey of CID 131856875?

The InChIKey is WXZMENVSIQCXRV-GDUWRUPCSA-N. The full InChI is InChI=1S/C20H20N6O9S.2Na/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9;;/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32);;/t12-,18-,20+;;/m1../s1.

What are the key properties of CID 131856875?

CID 131856875 has a molecular weight of 566.46 g/mol, XLogP of -1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 131856875 is sourced from PubChem (CID 131856875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).