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T6851924 structure
T6851924 structure

T6851924

Iupac Name:cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-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
CAS No.: 13408-78-1
Molecular Weight:1329.37
Modify Date.: 2022-04-16 19:57
1. Names and Identifiers
1.1 Name
T6851924
1.2 Synonyms

MCULE-8382459726 MOLPORT-009-589-070 n,n-bis(cyanomethyl)-3-{[(3-methylthiophen-2-yl)methyl](propan-2-yl)amino}propanamide n,n-bis(cyanomethyl)-3-{isopropyl[(3-methylthiophen-2-yl)methyl]amino}propanamide Z1015126706 ZINC58342391

1.3 CAS No.
13408-78-1
1.4 CID
56840966
1.5 Molecular Formula
C17H15N5OS (isomer)
1.6 Inchi
InChI=1S/C62H90N13O14P.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;/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;+3/p-2
1.7 InChkey
NSLAUEAQDBERRV-UHFFFAOYSA-L
1.8 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.[Co+3]
1.9 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(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(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.[Co+3]
2. Properties
3.1 Precise Quality
1354.57000
3.1 PSA
487.66000
3.1 logP
6.63228
3. Safety and Handling
4.1 Safety Statements
22-24/25
4.1 WGK Germany
1
4.1 RTECS
GG3750000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 1329.37g/mol
  • Molecular Formula: C17H15N5OS
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 1328.564325
  • Monoisotopic Mass: 1328.564325
  • Complexity: 3150
  • Rotatable Bond Count: 16
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 19
  • Topological Polar Surface Area: 452
  • Heavy Atom Count: 91
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 14
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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