N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

C13H26N8O7S — CID 145325908

IUPACN-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESN/C=N\N(N)C1CN[C@@H](CONC=O)C1.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H16N6O2.C6H10N2O5S/c8-4-11-13(9)7-1-6(10-2-7)3-15-12-5-14;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h4-7,10H,1-3,9H2,(H2,8,11)(H,12,14);5H,1-4H2,(H,10,11,12)/t6-,7?;/m1./s1
InChIKeyPPSLKSJDWVIFDR-JVEOKNEYSA-N
MW438.47 g/mol
LogP-2.91
Rot. Bonds8

About N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate

N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (PubChem CID 145325908) has the molecular formula C13H26N8O7S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.

Molecular Properties

Compound NameN-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
PubChem CID145325908
Molecular FormulaC13H26N8O7S
Molecular Weight438.47 g/mol
Exact Mass438.16
IUPAC NameN-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
SMILESN/C=N\N(N)C1CN[C@@H](CONC=O)C1.O=C1N2CCCC(C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H16N6O2.C6H10N2O5S/c8-4-11-13(9)7-1-6(10-2-7)3-15-12-5-14;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h4-7,10H,1-3,9H2,(H2,8,11)(H,12,14);5H,1-4H2,(H,10,11,12)/t6-,7?;/m1./s1
InChIKeyPPSLKSJDWVIFDR-JVEOKNEYSA-N
XLogP-2.91
TPSA205.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 5-2.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(pyrrolidin-2-ylmethoxy)nitrous amide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 144582171
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]formamide
CID 145418795
[(2S,5S)-2-[[(2R,4S)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173784851

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The IUPAC name of N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate (CID 145325908) is N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate.
What is the SMILES notation for N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The canonical SMILES for N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is N/C=N\N(N)C1CN[C@@H](CONC=O)C1.O=C1N2CCCC(C2)N1OS(=O)(=O)O.
What is the InChIKey of N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
The InChIKey is PPSLKSJDWVIFDR-JVEOKNEYSA-N. The full InChI is InChI=1S/C7H16N6O2.C6H10N2O5S/c8-4-11-13(9)7-1-6(10-2-7)3-15-12-5-14;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h4-7,10H,1-3,9H2,(H2,8,11)(H,12,14);5H,1-4H2,(H,10,11,12)/t6-,7?;/m1./s1.
What are the key properties of N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate?
N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate has a molecular weight of 438.47 g/mol, XLogP of -2.91, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-[amino-[(Z)-aminomethylideneamino]amino]pyrrolidin-2-yl]methoxy]formamide;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate is sourced from PubChem (CID 145325908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).