AW3

5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Created:2012-04-20
Last modified:  2012-04-20

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count4
Bond Count74
Aromatic Bond Count16
2D diagram of AW3

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Chemical Component Summary

Name5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)1-[3-[[(2R,3S,4R,5R)-5-(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]propyl]-3-(4-tert-butylphenyl)urea
FormulaC25 H34 Br N7 O4
Molecular Weight576.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)NC(=O)NCCCNCC2C(C(C(O2)n3cc(c4c3ncnc4N)Br)O)O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C)c1ccc(cc1)NC(=O)NCCCNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)O
InChIInChI1.03 InChI=1S/C25H34BrN7O4/c1-25(2,3)14-5-7-15(8-6-14)32-24(36)29-10-4-9-28-11-17-19(34)20(35)23(37-17)33-12-16(26)18-21(27)30-13-31-22(18)33/h5-8,12-13,17,19-20,23,28,34-35H,4,9-11H2,1-3H3,(H2,27,30,31)(H2,29,32,36)/t17-,19-,20-,23-/m1/s1
InChIKeyInChI1.03 RFVBTQBCRYTKHX-ZDXOVATRSA-N

Related Resource References

Resource NameReference
PubChem 56962338