sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate

C16H29N4NaO10S2 — CID 132565443

IUPACsodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1NC(=S)NCCNC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C16H30N4O10S2.Na/c1-8(21)19-10-12(23)11(22)9(7-28-32(25,26)27)29-13(10)20-14(31)17-5-6-18-15(24)30-16(2,3)4;/h9-13,22-23H,5-7H2,1-4H3,(H,18,24)(H,19,21)(H2,17,20,31)(H,25,26,27);/q;+1/p-1/t9-,10-,11-,12-,13-;/m1./s1
InChIKeyHWFQPPRUOSSICL-GATVXMMLSA-M
MW524.55 g/mol
LogP-5.61
Rot. Bonds8

About sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate

sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate (PubChem CID 132565443) has the molecular formula C16H29N4NaO10S2 and a molecular weight of 524.55 g/mol. Its IUPAC name is sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate.

Molecular Properties

Compound Namesodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
PubChem CID132565443
Molecular FormulaC16H29N4NaO10S2
Molecular Weight524.55 g/mol
Exact Mass524.12
IUPAC Namesodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1NC(=S)NCCNC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C16H30N4O10S2.Na/c1-8(21)19-10-12(23)11(22)9(7-28-32(25,26)27)29-13(10)20-14(31)17-5-6-18-15(24)30-16(2,3)4;/h9-13,22-23H,5-7H2,1-4H3,(H,18,24)(H,19,21)(H2,17,20,31)(H,25,26,27);/q;+1/p-1/t9-,10-,11-,12-,13-;/m1./s1
InChIKeyHWFQPPRUOSSICL-GATVXMMLSA-M
XLogP-5.61
TPSA211.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 5-5.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate with MolForge

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Related Compounds

sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
CID 101133305
(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 135254485
sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate
CID 102129254
tert-butyl N-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioylamino]ethyl]carbamate
CID 84556059
tert-butyl N-[2-[(2-methylcyclohexyl)carbamothioylamino]ethyl]carbamate
CID 84556062
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
CID 71434014
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 95369557
[(3S,4R)-3,4,6-trihydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl hydrogen sulfate
CID 90352174
tert-butyl N-[N'-[(3S,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 176815916
tert-butyl N-[3-(hydroxymethyl)oxiran-2-yl]carbamate
CID 167434773
tert-butyl N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 10860275

Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
The IUPAC name of sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate (CID 132565443) is sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate.
What is the SMILES notation for sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
The canonical SMILES for sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate is C/C([O-])=N\[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1NC(=S)NCCNC(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
The InChIKey is HWFQPPRUOSSICL-GATVXMMLSA-M. The full InChI is InChI=1S/C16H30N4O10S2.Na/c1-8(21)19-10-12(23)11(22)9(7-28-32(25,26)27)29-13(10)20-14(31)17-5-6-18-15(24)30-16(2,3)4;/h9-13,22-23H,5-7H2,1-4H3,(H,18,24)(H,19,21)(H2,17,20,31)(H,25,26,27);/q;+1/p-1/t9-,10-,11-,12-,13-;/m1./s1.
What are the key properties of sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate has a molecular weight of 524.55 g/mol, XLogP of -5.61, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 132565443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).