FZZ

1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol

Created: 2015-04-14
Last modified:  2015-06-17

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count3
Bond Count68
Aromatic Bond Count6
2D diagram of FZZ
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Chemical Component Summary

Name1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol
Systematic Name (OpenEye OEToolkits)n/a
FormulaC22 H29 N4 O9 P
Molecular Weight524.461
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC(=O)N=C4C1N=C2CC(c3c2c(cc(c3C)C)N4CC(C(C(O)COP(O)(O)=O)O)O)(C)C
SMILESCACTVS3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
SMILESOpenEye OEToolkits1.7.6Cc1cc2c3c(c1C)C(CC3=NC4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C
Canonical SMILESCACTVS3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N=C4CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc2c3c(c1C)C(CC3=NC4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)(C)C
InChIInChI1.03 InChI=1S/C22H29N4O9P/c1-9-5-12-15-11(6-22(3,4)16(15)10(9)2)23-17-19(24-21(31)25-20(17)30)26(12)7-13(27)18(29)14(28)8-35-36(32,33)34/h5,13-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H2,24,25,30,31)/t13-,14+,18-/m0/s1
InChIKeyInChI1.03 VYQCRFJWAWALRP-IYOUNJFTSA-N

Related Resource References

Resource NameReference
PubChem 91801164