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Home> Encyclopedia > Hot Product Listed 2   > 2-Pyrrolidinone,4-(1-methyl-1H-imidazol-5-yl)-3-(phenylmethylene)-, (3E,4S)-
3810-74-0 structure

2-Pyrrolidinone,4-(1-methyl-1H-imidazol-5-yl)-3-(phenylmethylene)-, (3E,4S)-

Iupac Name:2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid
CAS No.:3810-74-0
EINECS(EC#): 209-528-8
Molecular Weight:1457.38
Molecular Formula:C21H23CL2NO4 (isomer)
Names and Identifiers
Synonyms

(-)-Isoanantine 2-Pyrrolidinone,4-(1-methyl-1H-imidazol-5-yl)-3-(phenylmethylene)-, [S-(E)]- Isoanantine

Inchi
InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1
InChkey
QTENRWWVYAAPBI-YCRXJPFRSA-N
Canonical Smiles
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
Isomers Smiles
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)
O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)
O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]
2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=
O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
Properties
Density
1.22
Boiling Point
1233.4°C at 760 mmHg
Refractive Index
-85 ° (C=1, H2O)
HS Code
2941200000
Safety and Handling
Risk Statements
22-36/37/38-63-42/43
Safety Statements
26-36-36/37-45-22-60
Transport
OTH
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

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:1457.38g/mol
  • Molecular Formula:C21H23CL2NO4
  • Compound Is Canonicalized:True
  • Exact Mass:1456.433
  • Monoisotopic Mass:1456.433
  • Complexity:1020
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:30
  • Hydrogen Bond Acceptor Count:42
  • Topological Polar Surface Area:922A^2
  • Heavy Atom Count:95
  • Defined Atom Stereocenter Count:30
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:5
  • CACTVS Substructure Key Fingerprint: AAADcfB//gBgAAAAAAAAAAAAAAAAASJAAAA0aIEAAAAAAAAAAAAAHgAQCAAADHzxgAcDCALABoAo AAgQpDIAAAEAAAAAAIFIAAATEBYAwAAnQAAHMAAXAAHycA8KAAAAAAAAAAACgAAUCACgAAAAAAAA AA==
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