hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate

C14H26N4O9S6 — CID 58671157

IUPAChydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
SMILESO=C(NCSC/N=C/S(=O)CSCOC(=O)NCSC/N=C/OOCSCO)OCSCO
InChIInChI=1S/C14H26N4O9S6/c19-7-30-9-24-13(21)18-5-29-3-16-6-33(23)12-32-10-25-14(22)17-4-28-2-15-1-26-27-11-31-8-20/h1,6,19-20H,2-5,7-12H2,(H,17,22)(H,18,21)/b15-1+,16-6+
InChIKeyIWUDOLBCCQBHNG-WVAHXPNXSA-N
MW586.78 g/mol
LogP1.42
Rot. Bonds21

About hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate

hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate (PubChem CID 58671157) has the molecular formula C14H26N4O9S6 and a molecular weight of 586.78 g/mol. Its IUPAC name is hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
PubChem CID58671157
Molecular FormulaC14H26N4O9S6
Molecular Weight586.78 g/mol
Exact Mass586.00
IUPAC Namehydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
SMILESO=C(NCSC/N=C/S(=O)CSCOC(=O)NCSC/N=C/OOCSCO)OCSCO
InChIInChI=1S/C14H26N4O9S6/c19-7-30-9-24-13(21)18-5-29-3-16-6-33(23)12-32-10-25-14(22)17-4-28-2-15-1-26-27-11-31-8-20/h1,6,19-20H,2-5,7-12H2,(H,17,22)(H,18,21)/b15-1+,16-6+
InChIKeyIWUDOLBCCQBHNG-WVAHXPNXSA-N
XLogP1.42
TPSA177.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate?
The IUPAC name of hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate (CID 58671157) is hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate.
What is the SMILES notation for hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate?
The canonical SMILES for hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate is O=C(NCSC/N=C/S(=O)CSCOC(=O)NCSC/N=C/OOCSCO)OCSCO.
What is the InChIKey of hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate?
The InChIKey is IWUDOLBCCQBHNG-WVAHXPNXSA-N. The full InChI is InChI=1S/C14H26N4O9S6/c19-7-30-9-24-13(21)18-5-29-3-16-6-33(23)12-32-10-25-14(22)17-4-28-2-15-1-26-27-11-31-8-20/h1,6,19-20H,2-5,7-12H2,(H,17,22)(H,18,21)/b15-1+,16-6+.
What are the key properties of hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate?
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate has a molecular weight of 586.78 g/mol, XLogP of 1.42, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate is sourced from PubChem (CID 58671157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).