CID 173329019

C28H27N7Na2O9S2 — CID 173329019

About CID 173329019

CID 173329019 (PubChem CID 173329019) has the molecular formula C28H27N7Na2O9S2 and a molecular weight of 715.68 g/mol.

Molecular Properties

• Compound Name: CID 173329019
• PubChem CID: 173329019
• Molecular Formula: C28H27N7Na2O9S2
• Molecular Weight: 715.68 g/mol
• Exact Mass: 715.11
• IUPAC Name: —
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(Cc5ccc(NC(=O)CCC(=O)O)cc5)C4=O)CS[C@H]23)cs1.[Na].[Na]
• InChI: InChI=1S/C28H27N7O9S2.2Na/c29-28-31-17(12-46-28)20(33-44)23(39)32-21-25(41)35-22(27(42)43)15(11-45-26(21)35)9-14-7-8-34(24(14)40)10-13-1-3-16(4-2-13)30-18(36)5-6-19(37)38;;/h1-4,9,12,21,26,44H,5-8,10-11H2,(H2,29,31)(H,30,36)(H,32,39)(H,37,38)(H,42,43);;/t21-,26-;;/m1../s1
• InChIKey: MSLFAXGVVDVVOV-ZBZHFSFXSA-N
• XLogP: 0.04
• TPSA: 244.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 173329019?

The IUPAC name of CID 173329019 (CID 173329019) is not available.

What is the SMILES notation for CID 173329019?

The canonical SMILES for CID 173329019 is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=C4CCN(Cc5ccc(NC(=O)CCC(=O)O)cc5)C4=O)CS[C@H]23)cs1.[Na].[Na].

What is the InChIKey of CID 173329019?

The InChIKey is MSLFAXGVVDVVOV-ZBZHFSFXSA-N. The full InChI is InChI=1S/C28H27N7O9S2.2Na/c29-28-31-17(12-46-28)20(33-44)23(39)32-21-25(41)35-22(27(42)43)15(11-45-26(21)35)9-14-7-8-34(24(14)40)10-13-1-3-16(4-2-13)30-18(36)5-6-19(37)38;;/h1-4,9,12,21,26,44H,5-8,10-11H2,(H2,29,31)(H,30,36)(H,32,39)(H,37,38)(H,42,43);;/t21-,26-;;/m1../s1.

What are the key properties of CID 173329019?

CID 173329019 has a molecular weight of 715.68 g/mol, XLogP of 0.04, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 173329019 is sourced from PubChem (CID 173329019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).