5-[Bis(2-Chloroethyl)Amino]-1-(β-D-Glucopyranosyl)-2,4(1H,3H)-Pyrimidinedione

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Properties Simple | Detailed

Formula C14H21Cl2N3O7
IUPAC Name 5-[bis(2-chloroethyl)amino]-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyrimidine-2,4-dione
Molecular Mass 414.238 g·mol−1
Heat of Formation -1336.7 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 442.03 Å 3
Surface Area 362.68 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • 2,4(1h,3h)-pyrimidinedione, 5-(bis(2-chloroethyl)amino)-1-beta-d-glucopyranosyl-
  • 5-[bis(2-chloroethyl)amino]-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]pyrimidine-2,4-dione
  • 5-[bis(2-chloroethyl)amino]-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
  • 5-[bis(2-chloroethyl)amino]-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyrimidine-2,4-dione
  • 5-[bis(2-chloroethyl)amino]-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]pyrimidine-2,4-quinone
  • n(1)-(beta-d-glucopyranosyl)-5-(bis-(2-chloroethyl)amino)uracil
  • nordopan glucoside
CAS Number(s)
  • 41622-07-5
InChIKey MLKSOOLHODPMQD-BZNQNGANSA-N
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