[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

C10H14N8O6S — CID 67266029

IUPAC[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
SMILESNC(=O)n1cc2c(n1)C(CN=C(N)N)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C10H14N8O6S/c11-8(12)14-1-5-7-4(2-17(15-7)9(13)19)6-3-16(5)10(20)18(6)24-25(21,22)23/h2,5-6H,1,3H2,(H2,13,19)(H4,11,12,14)(H,21,22,23)
InChIKeyBUPFTHWKGSKMMG-UHFFFAOYSA-N
MW374.34 g/mol
LogP-2.35
Rot. Bonds4

About [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

[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 (PubChem CID 67266029) has the molecular formula C10H14N8O6S and a molecular weight of 374.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67266029
Molecular FormulaC10H14N8O6S
Molecular Weight374.34 g/mol
Exact Mass374.08
IUPAC Name[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
SMILESNC(=O)n1cc2c(n1)C(CN=C(N)N)N1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C10H14N8O6S/c11-8(12)14-1-5-7-4(2-17(15-7)9(13)19)6-3-16(5)10(20)18(6)24-25(21,22)23/h2,5-6H,1,3H2,(H2,13,19)(H4,11,12,14)(H,21,22,23)
InChIKeyBUPFTHWKGSKMMG-UHFFFAOYSA-N
XLogP-2.35
TPSA212.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(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
[(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
[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
[(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,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
[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)-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
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
[(1R,7S)-7-(aminomethyl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 45376531
[(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
[(1R,7S)-5-[(diaminomethylideneamino)methyl]-7-(dimethylcarbamoyl)-9-oxo-3-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-10-yl] hydrogen sulfate
CID 162464758
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(=O)n1cc2c(n1)C(CN=C(N)N)N1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of [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?
The InChIKey is BUPFTHWKGSKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O6S/c11-8(12)14-1-5-7-4(2-17(15-7)9(13)19)6-3-16(5)10(20)18(6)24-25(21,22)23/h2,5-6H,1,3H2,(H2,13,19)(H4,11,12,14)(H,21,22,23).
What are the key properties of [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?
[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 has a molecular weight of 374.34 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67266029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).