sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid

C11H12F3N6NaO8S — CID 46900181

IUPACsodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid
SMILESNC[C@H]1c2cn(C(N)=O)nc2[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].O=C(O)C(F)(F)F.[Na+]
InChIInChI=1S/C9H12N6O6S.C2HF3O2.Na/c10-1-5-4-2-14(8(11)16)12-7(4)6-3-13(5)9(17)15(6)21-22(18,19)20;3-2(4,5)1(6)7;/h2,5-6H,1,3,10H2,(H2,11,16)(H,18,19,20);(H,6,7);/q;;+1/p-1/t5-,6+;;/m0../s1
InChIKeyGLOJKIPKHDKBSN-KXSOTYCDSA-M
MW468.30 g/mol
LogP-4.37
Rot. Bonds3

About sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid

sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid (PubChem CID 46900181) has the molecular formula C11H12F3N6NaO8S and a molecular weight of 468.30 g/mol. Its IUPAC name is sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namesodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid
PubChem CID46900181
Molecular FormulaC11H12F3N6NaO8S
Molecular Weight468.30 g/mol
Exact Mass468.03
IUPAC Namesodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid
SMILESNC[C@H]1c2cn(C(N)=O)nc2[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].O=C(O)C(F)(F)F.[Na+]
InChIInChI=1S/C9H12N6O6S.C2HF3O2.Na/c10-1-5-4-2-14(8(11)16)12-7(4)6-3-13(5)9(17)15(6)21-22(18,19)20;3-2(4,5)1(6)7;/h2,5-6H,1,3,10H2,(H2,11,16)(H,18,19,20);(H,6,7);/q;;+1/p-1/t5-,6+;;/m0../s1
InChIKeyGLOJKIPKHDKBSN-KXSOTYCDSA-M
XLogP-4.37
TPSA214.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 5-4.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid (CID 46900181) is sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid is NC[C@H]1c2cn(C(N)=O)nc2[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].O=C(O)C(F)(F)F.[Na+].
What is the InChIKey of sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is GLOJKIPKHDKBSN-KXSOTYCDSA-M. The full InChI is InChI=1S/C9H12N6O6S.C2HF3O2.Na/c10-1-5-4-2-14(8(11)16)12-7(4)6-3-13(5)9(17)15(6)21-22(18,19)20;3-2(4,5)1(6)7;/h2,5-6H,1,3,10H2,(H2,11,16)(H,18,19,20);(H,6,7);/q;;+1/p-1/t5-,6+;;/m0../s1.
What are the key properties of sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid?
sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 468.30 g/mol, XLogP of -4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1R,7R)-7-(aminomethyl)-4-carbamoyl-9-oxo-3,4,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46900181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).