(8α,9Beta,10α,13α)-21-(6-Thioxo-3,6-Dihydro-9H-Purin-9-Yl)Pregn-4-Ene-3,20-Dione

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Formula C26H32N4O2S
IUPAC Name (8r,9r,10s,13r,14s,17s)-10,13-dimethyl-17-[2-(6-thioxo-3,8-dihydro-2h-purine-1,2,4,5,7,8-hexaid-9-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 464.623 g·mol−1
Heat of Formation -73.9 ± 16.7 kJ·mol−1
Dipole Moment 10.30 ± 1.08 D
Volume 556.32 Å 3
Surface Area 440.63 Å 2
HOMO Energy -7.99 ± 0.55 eV
LUMO Energy -1.30 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9r,10s,13r,14s,17s)-10,13-dimethyl-17-[1-oxo-2-(6-thioxo-3h-purin-9-yl)ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8r,9r,10s,13r,14s,17s)-10,13-dimethyl-17-[2-(6-sulfanylidene-3h-purin-9-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8r,9r,10s,13r,14s,17s)-10,13-dimethyl-17-[2-(6-sulfanylidene-3h-purin-9-yl)ethanoyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8r,9r,10s,13r,14s,17s)-10,13-dimethyl-17-[2-(6-thioxo-3h-purin-9-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChIKey UWSZBXUQILDRMN-JTIPVUJNSA-N
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