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Home> Hot Product Listed F   > F5099-0472
68-19-9 structure

F5099-0472

Iupac Name:cobalt(3+);[(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate;cyanide
CAS No.:68-19-9
Molecular Weight:1355.388
Molecular Formula:C10H17NO2 (isomer)
Names and Identifiers
Synonyms

2,5-difluoro-n-(1-(tetrahydrofuran-2-carbonyl)indolin-6-yl)benzenesulfonamide AKOS024498357 MCULE-2613317474 MOLPORT-009-725-956

Inchi
InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31?,34-,35-,36-,37+,41-,52?,53?,56?,57+,59-,60+,61+,62+;;/m1../s1
InChkey
FDJOLVPMNUYSCM-JLKASCPDSA-L
Canonical Smiles
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
Isomers Smiles
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5=
N/C4=C(\C6=N/C(=C\C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C
(C7CCC(=O)N)(C)CC(=O)N)/C(C6CCC(=O)N)(C)C)/C)CC(=O)N)C)O.[C-]#N.[Co]
Properties
Melting Point
>300℃
Safety and Handling
Safety Statements
S24/25
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
[Confidential] 2007
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1355.388g/mol
  • Molecular Formula:C10H17NO2
  • Compound Is Canonicalized:True
  • Exact Mass:1354.567
  • Monoisotopic Mass:1354.567
  • Complexity:3220
  • Rotatable Bond Count:16
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:21
  • Topological Polar Surface Area:476A^2
  • Heavy Atom Count:93
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB//AIAAAAQAAAAAAAAAAAAAWLEiBAwAAAAAAAAAFgB8AAAHgAQCCAAD7zhngY30LfMFxC4 QyVzdICCgC0xEqAB2KE4dJiLeLLAmZGeYAhvlgLbyCf8ucKfiAAAQAAQACAQAACAACAAQAAAAAAA AA==
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