hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate

C21H40N4O8S14 — CID 59488131

IUPAChydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCSCSC/N=C\S(=O)CSCSCSC(=O)NCSCSCSC/N=C\OOCSCSCO)OCSCSCO
InChIInChI=1S/C21H40N4O8S14/c26-7-38-15-40-9-31-20(28)24-4-36-13-43-12-35-3-23-6-47(30)19-45-17-44-18-46-21(29)25-5-37-14-42-11-34-2-22-1-32-33-10-41-16-39-8-27/h1,6,26-27H,2-5,7-19H2,(H,24,28)(H,25,29)/b22-1-,23-6-
InChIKeyODPXHRSYAJIXDA-MTDXDERFSA-N
MW925.51 g/mol
LogP6.97
Rot. Bonds35

About hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate

hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate (PubChem CID 59488131) has the molecular formula C21H40N4O8S14 and a molecular weight of 925.51 g/mol. Its IUPAC name is hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate.

Molecular Properties

Compound Namehydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
PubChem CID59488131
Molecular FormulaC21H40N4O8S14
Molecular Weight925.51 g/mol
Exact Mass923.89
IUPAC Namehydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
SMILESO=C(NCSCSCSC/N=C\S(=O)CSCSCSC(=O)NCSCSCSC/N=C\OOCSCSCO)OCSCSCO
InChIInChI=1S/C21H40N4O8S14/c26-7-38-15-40-9-31-20(28)24-4-36-13-43-12-35-3-23-6-47(30)19-45-17-44-18-46-21(29)25-5-37-14-42-11-34-2-22-1-32-33-10-41-16-39-8-27/h1,6,26-27H,2-5,7-19H2,(H,24,28)(H,25,29)/b22-1-,23-6-
InChIKeyODPXHRSYAJIXDA-MTDXDERFSA-N
XLogP6.97
TPSA168.14 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.51
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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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Related Compounds

hydroxymethylsulfanylmethoxy (1Z)-N-[[[(Z)-methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671266
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethyl]methanimidate
CID 58671157
hydroxymethylsulfanylmethoxy (1E)-N-[[[(E)-(hydroxymethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58671074
2-hydroxyethyl N-[[(Z)-[(Z)-(4-hydroxy-2-oxobutylidene)amino]methylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoylsulfanylmethylsulfanylmethylsulfanylmethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamate
CID 58671383
3-hydroxypropoxy (1E)-N-[[(E)-(3-hydroxypropoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethylsulfanylmethylcarbamoyloxymethylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488272
2-hydroxyethoxy (1E)-N-[[[(E)-(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethyliminomethyl]peroxymethylsulfanylmethylsulfanylmethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670515
S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate
CID 59488518
[(2-hydroxyethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethyl N-(4-hydroxy-2-oxobutyl)methanimidothioate
CID 91037659
2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671389
2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488424
hydroxymethylsulfanylmethoxy N-[2-[2-[2-[2-(ethyliminomethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfanylcarbonylamino]ethylsulfanylmethylsulfanylmethylsulfanyl]ethyl]methanimidate
CID 59488304
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671334

Frequently Asked Questions

What is the IUPAC name of hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
The IUPAC name of hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate (CID 59488131) is hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate.
What is the SMILES notation for hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
The canonical SMILES for hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate is O=C(NCSCSCSC/N=C\S(=O)CSCSCSC(=O)NCSCSCSC/N=C\OOCSCSCO)OCSCSCO.
What is the InChIKey of hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
The InChIKey is ODPXHRSYAJIXDA-MTDXDERFSA-N. The full InChI is InChI=1S/C21H40N4O8S14/c26-7-38-15-40-9-31-20(28)24-4-36-13-43-12-35-3-23-6-47(30)19-45-17-44-18-46-21(29)25-5-37-14-42-11-34-2-22-1-32-33-10-41-16-39-8-27/h1,6,26-27H,2-5,7-19H2,(H,24,28)(H,25,29)/b22-1-,23-6-.
What are the key properties of hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate?
hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate has a molecular weight of 925.51 g/mol, XLogP of 6.97, 35 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethylsulfanylmethylsulfanylmethoxy (1Z)-N-[[[(Z)-(hydroxymethylsulfanylmethylsulfanylmethoxycarbonylamino)methylsulfanylmethylsulfanylmethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylcarbonylamino]methylsulfanylmethylsulfanylmethylsulfanylmethyl]methanimidate is sourced from PubChem (CID 59488131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).