CID 159528134

C20H29N7Na2O7S — CID 159528134

About CID 159528134

CID 159528134 (PubChem CID 159528134) has the molecular formula C20H29N7Na2O7S and a molecular weight of 557.54 g/mol.

Molecular Properties

• Compound Name: CID 159528134
• PubChem CID: 159528134
• Molecular Formula: C20H29N7Na2O7S
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.16
• IUPAC Name: —
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Na].[Na]
• InChI: InChI=1S/C10H13N5O4.C10H16N2O3S.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);;/t4-,6-,7-,10-;6-,7-,9-;;/m10../s1
• InChIKey: MCQHKIRHDHYSOA-ZEWMWHEHSA-N
• XLogP: -1.94
• TPSA: 217.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159528134?

The IUPAC name of CID 159528134 (CID 159528134) is not available.

What is the SMILES notation for CID 159528134?

The canonical SMILES for CID 159528134 is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.[Na].[Na].

What is the InChIKey of CID 159528134?

The InChIKey is MCQHKIRHDHYSOA-ZEWMWHEHSA-N. The full InChI is InChI=1S/C10H13N5O4.C10H16N2O3S.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);;/t4-,6-,7-,10-;6-,7-,9-;;/m10../s1.

What are the key properties of CID 159528134?

CID 159528134 has a molecular weight of 557.54 g/mol, XLogP of -1.94, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159528134 is sourced from PubChem (CID 159528134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).