sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate

C12H14F3N6NaO8S — CID 172712092

IUPACsodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
SMILESCNC(=O)n1cc2c(n1)[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C10H14N6O6S.C2HF3O2.Na/c1-12-9(17)15-3-5-7-4-14(6(2-11)8(5)13-15)10(18)16(7)22-23(19,20)21;3-2(4,5)1(6)7;/h3,6-7H,2,4,11H2,1H3,(H,12,17)(H,19,20,21);(H,6,7);/q;;+1/p-1/t6-,7-;;/m1../s1
InChIKeyFJQKMHGEWDAOIZ-GPJOBVNKSA-M
MW482.33 g/mol
LogP-5.10
Rot. Bonds3

About sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate

sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate (PubChem CID 172712092) has the molecular formula C12H14F3N6NaO8S and a molecular weight of 482.33 g/mol. Its IUPAC name is sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namesodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
PubChem CID172712092
Molecular FormulaC12H14F3N6NaO8S
Molecular Weight482.33 g/mol
Exact Mass482.04
IUPAC Namesodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate
SMILESCNC(=O)n1cc2c(n1)[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+]
InChIInChI=1S/C10H14N6O6S.C2HF3O2.Na/c1-12-9(17)15-3-5-7-4-14(6(2-11)8(5)13-15)10(18)16(7)22-23(19,20)21;3-2(4,5)1(6)7;/h3,6-7H,2,4,11H2,1H3,(H,12,17)(H,19,20,21);(H,6,7);/q;;+1/p-1/t6-,7-;;/m1../s1
InChIKeyFJQKMHGEWDAOIZ-GPJOBVNKSA-M
XLogP-5.10
TPSA200.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 5-5.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The IUPAC name of sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate (CID 172712092) is sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate.
What is the SMILES notation for sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The canonical SMILES for sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate is CNC(=O)n1cc2c(n1)[C@@H](CN)N1C[C@H]2N(OS(=O)(=O)O)C1=O.O=C([O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
The InChIKey is FJQKMHGEWDAOIZ-GPJOBVNKSA-M. The full InChI is InChI=1S/C10H14N6O6S.C2HF3O2.Na/c1-12-9(17)15-3-5-7-4-14(6(2-11)8(5)13-15)10(18)16(7)22-23(19,20)21;3-2(4,5)1(6)7;/h3,6-7H,2,4,11H2,1H3,(H,12,17)(H,19,20,21);(H,6,7);/q;;+1/p-1/t6-,7-;;/m1../s1.
What are the key properties of sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate?
sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate has a molecular weight of 482.33 g/mol, XLogP of -5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1S,7R)-7-(aminomethyl)-4-(methylcarbamoyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate;2,2,2-trifluoroacetate is sourced from PubChem (CID 172712092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).