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Home> Hot Product Listed 7   > 7-AMINO-6-CYANO-2-(METHYLTHIO)-1,2,4-TRIAZOLO(1,5-A)PYRIMIDINE
65988-71-8 structure

7-AMINO-6-CYANO-2-(METHYLTHIO)-1,2,4-TRIAZOLO(1,5-A)PYRIMIDINE

Iupac Name:(2R,4R,5S,6S)-2-[3-[(2S,3S,4R,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,
6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,
4R,5R,6R)-4,
5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(octadecanoylamino)
octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-
3-amino-6-carboxy-4-hydroxyoxan-2-yl]-2,
3-dihydroxypropoxy]-5-amino-4-hydroxy-6-(1,2,
3-trihydroxypropyl)oxane-2-carboxylic acid
CAS No.:65988-71-8
Molecular Weight:1591.86336
Molecular Formula:C21H40O (isomer)
Names and Identifiers
Synonyms

7-amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

Inchi
InChI=1/C72H126N4O34/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-42(85)41(76-50(89)29-27-25-23-20-15-13-11-9-7-2)37-101-67-59(95)58(94)61(48(35-80)103-67)105-68-60(96)65(62(49(36-81)104-68)106-66-53(75-40(5)84)57(93)55(91)46(33-78)102-66)110-72(70(99)100)31-44(87)52(74-39(4)83)64(109-72)56(92)47(34-79)107-71(69(97)98)30-43(86)51(73-38(3)82)63(108-71)54(90)45(88)32-77/h26,28,41-49,51-68,77-81,85-88,90-96H,6-25,27,29-37H2,1-5H3,(H,73,82)(H,74,83)(H,75,84)(H,76,89)(H,97,98)(H,99,100)/b28-26+/t41-,42+,43-,44-,45+,46+,47+,48+,49+,51+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62-,63?,64?,65+,66-,67+,68-,71+,72-/m0/s1
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC4(CC(C(C(O4)C(C(COC5(CC(C(C(O5)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
Isomers Smiles
CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2
[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)
O)NC(=O)C)O[C@@]4(C[C@H]([C@@H]([C@H](O4)C(C(CO[C@@]5(C[C@H]([C@@H]([C@
H](O5)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O
Properties
Boiling Point
275°C
Refractive Index
1.602
Computational chemical data
  • Molecular Weight:1591.86336g/mol
  • Molecular Formula:C21H40O
  • Exact Mass:1590.898118
  • Monoisotopic Mass:1590.898118
  • Complexity:2620
  • Rotatable Bond Count:54
  • Hydrogen Bond Donor Count:22
  • Hydrogen Bond Acceptor Count:34
  • Topological Polar Surface Area:601
  • Heavy Atom Count:110
  • Defined Atom Stereocenter Count:23
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:86-21-68404353-215
  • Fax:
  • Tel:1-631-5046093
  • Fax:1-631-6147828
  • Tel:+46 18 30 28 95
  • Fax:+46 8 778 22 32
 
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