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

C10H14N6O6S — CID 140548225

IUPAC[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
SMILESNC[C@@H]1c2nn(CC(N)=O)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H14N6O6S/c11-1-6-9-5(2-14(13-9)4-8(12)17)7-3-15(6)10(18)16(7)22-23(19,20)21/h2,6-7H,1,3-4,11H2,(H2,12,17)(H,19,20,21)/t6-,7-/m1/s1
InChIKeyAGRYHKMIUNIUSE-RNFRBKRXSA-N
MW346.33 g/mol
LogP-2.11
Rot. Bonds5

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

[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate (PubChem CID 140548225) has the molecular formula C10H14N6O6S and a molecular weight of 346.33 g/mol. Its IUPAC name is [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
PubChem CID140548225
Molecular FormulaC10H14N6O6S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
SMILESNC[C@@H]1c2nn(CC(N)=O)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H14N6O6S/c11-1-6-9-5(2-14(13-9)4-8(12)17)7-3-15(6)10(18)16(7)22-23(19,20)21/h2,6-7H,1,3-4,11H2,(H2,12,17)(H,19,20,21)/t6-,7-/m1/s1
InChIKeyAGRYHKMIUNIUSE-RNFRBKRXSA-N
XLogP-2.11
TPSA174.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,7R)-7-(aminomethyl)-4-methanimidoyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 142708258
[(1S)-4-(2-aminoethylcarbamoyl)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 91227128
[7-(aminomethyl)-4-[2-(dimethylamino)ethylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 67265824
[4-carbamoyl-7-[(diaminomethylideneamino)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate
CID 67266029
2-[(1S)-7-methoxycarbonyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]acetic acid
CID 68930519
[(1S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90883114
(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
CID 69147859
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
CID 10006999
[3-[[4-(aminomethyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213714
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-7-yl]methylcarbamic acid
CID 67266220
[(1S,7R)-7-(methylaminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 142708263

Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
The IUPAC name of [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate (CID 140548225) is [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate is NC[C@@H]1c2nn(CC(N)=O)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
The InChIKey is AGRYHKMIUNIUSE-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H14N6O6S/c11-1-6-9-5(2-14(13-9)4-8(12)17)7-3-15(6)10(18)16(7)22-23(19,20)21/h2,6-7H,1,3-4,11H2,(H2,12,17)(H,19,20,21)/t6-,7-/m1/s1.
What are the key properties of [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate?
[(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate has a molecular weight of 346.33 g/mol, XLogP of -2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-7-(aminomethyl)-4-(2-amino-2-oxoethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 140548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).