CID 173392088

C12H14N6Na2O10S2 — CID 173392088

About CID 173392088

CID 173392088 (PubChem CID 173392088) has the molecular formula C12H14N6Na2O10S2 and a molecular weight of 512.39 g/mol.

Molecular Properties

• Compound Name: CID 173392088
• PubChem CID: 173392088
• Molecular Formula: C12H14N6Na2O10S2
• Molecular Weight: 512.39 g/mol
• Exact Mass: 512.00
• IUPAC Name: —
• SMILES: NC(=O)OC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.[Na].[Na]
• InChI: InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/t5-,8+;;/m1../s1
• InChIKey: PGLNDUOTZXKQHS-OYGJOVNFSA-N
• XLogP: -3.64
• TPSA: 253.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 173392088?

The IUPAC name of CID 173392088 (CID 173392088) is not available.

What is the SMILES notation for CID 173392088?

The canonical SMILES for CID 173392088 is NC(=O)OC[C@@H]1[C@H](NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.[Na].[Na].

What is the InChIKey of CID 173392088?

The InChIKey is PGLNDUOTZXKQHS-OYGJOVNFSA-N. The full InChI is InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/t5-,8+;;/m1../s1.

What are the key properties of CID 173392088?

CID 173392088 has a molecular weight of 512.39 g/mol, XLogP of -3.64, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173392088 is sourced from PubChem (CID 173392088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).