A1AZG

{(2R,3S,4R,5R)-5-[4-amino-3-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate

Created: 2024-07-17
Last modified:  2024-11-27

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count5
Bond Count70
Aromatic Bond Count16
2D diagram of A1AZG
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Chemical Component Summary

Name{(2R,3S,4R,5R)-5-[4-amino-3-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-propan-2-yl-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
FormulaC22 H29 N7 O8 S
Molecular Weight551.573
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Oc1ccc(cc1)CC(N)C(=O)NS(=O)(=O)OCC1OC(n2nc(c3c(N)ncnc32)C(C)C)C(O)C1O
SMILESCACTVS3.385CC(C)c1nn([CH]2O[CH](CO[S](=O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[CH]2O)c4ncnc(N)c14
SMILESOpenEye OEToolkits2.0.7CC(C)c1c2c(ncnc2n(n1)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(Cc4ccc(cc4)O)N)O)O)N
Canonical SMILESCACTVS3.385 CC(C)c1nn([C@@H]2O[C@H](CO[S](=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c4ncnc(N)c14
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)c1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](Cc4ccc(cc4)O)N)O)O)N
InChIInChI1.06 InChI=1S/C22H29N7O8S/c1-10(2)16-15-19(24)25-9-26-20(15)29(27-16)22-18(32)17(31)14(37-22)8-36-38(34,35)28-21(33)13(23)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-14,17-18,22,30-32H,7-8,23H2,1-2H3,(H,28,33)(H2,24,25,26)/t13-,14+,17+,18+,22+/m0/s1
InChIKeyInChI1.06 ZOGBAKBFHJWHJQ-DVQOCAJJSA-N

Related Resource References

Resource NameReference
PubChem 172429192