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Home> Hot Product Listed T   > T6890617
134785-93-6 structure

T6890617

Iupac Name:5-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid
CAS No.:134785-93-6
Molecular Weight:943.719
Molecular Formula:C11H12N4OS3 (isomer)
Names and Identifiers
Synonyms

1-[2-(ethylsulfanyl)phenyl]-3-[(oxolan-2-yl)methyl]urea MCULE-1271591218 MOLPORT-009-561-538 Z596140878

Inchi
InChI=1S/C27H44N7O20P3S2/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-59-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1
InChkey
DLQIGXWYURVVQD-SJBCKIPMSA-N
Canonical Smiles
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSSC(=O)CC(C)(CC(=O)O)O)O
Isomers Smiles
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=
C3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSSC(=O)CC(C)(CC(=O)O)O)O
Properties
Refractive Index
1.715
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

Computational chemical data
  • Molecular Weight:943.719g/mol
  • Molecular Formula:C11H12N4OS3
  • Compound Is Canonicalized:True
  • Exact Mass:943.13
  • Monoisotopic Mass:943.13
  • Complexity:1640
  • Rotatable Bond Count:25
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:26
  • Heavy Atom Count:59
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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