CID 135924152

C20H17N9NaO5S2 — CID 135924152

About CID 135924152

CID 135924152 (PubChem CID 135924152) has the molecular formula C20H17N9NaO5S2 and a molecular weight of 550.54 g/mol.

Molecular Properties

• Compound Name: CID 135924152
• PubChem CID: 135924152
• Molecular Formula: C20H17N9NaO5S2
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.07
• IUPAC Name: —
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cn4cnc(-c5cccnc5)c4)CSC23)ns1.[Na]
• InChI: InChI=1S/C20H17N9O5S2.Na/c21-20-25-15(27-36-20)12(26-34)16(30)24-13-17(31)29-14(19(32)33)10(7-35-18(13)29)5-28-6-11(23-8-28)9-2-1-3-22-4-9;/h1-4,6,8,13,18,34H,5,7H2,(H,24,30)(H,32,33)(H2,21,25,27);/b26-12-;/t13-,18?;/m1./s1
• InChIKey: NERKEDDDZWWGMN-KXHFAIKZSA-N
• XLogP: -0.38
• TPSA: 201.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 135924152?

The IUPAC name of CID 135924152 (CID 135924152) is not available.

What is the SMILES notation for CID 135924152?

The canonical SMILES for CID 135924152 is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cn4cnc(-c5cccnc5)c4)CSC23)ns1.[Na].

What is the InChIKey of CID 135924152?

The InChIKey is NERKEDDDZWWGMN-KXHFAIKZSA-N. The full InChI is InChI=1S/C20H17N9O5S2.Na/c21-20-25-15(27-36-20)12(26-34)16(30)24-13-17(31)29-14(19(32)33)10(7-35-18(13)29)5-28-6-11(23-8-28)9-2-1-3-22-4-9;/h1-4,6,8,13,18,34H,5,7H2,(H,24,30)(H,32,33)(H2,21,25,27);/b26-12-;/t13-,18?;/m1./s1.

What are the key properties of CID 135924152?

CID 135924152 has a molecular weight of 550.54 g/mol, XLogP of -0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135924152 is sourced from PubChem (CID 135924152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).