A1BLN

(3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol

Created:2024-12-16
Last modified:  2025-03-05

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count3
Bond Count73
Aromatic Bond Count16
2D diagram of A1BLN
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Chemical Component Summary

Name(3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol
Systematic Name (OpenEye OEToolkits)(3~{S},4~{R})-4-[[3-[[5-azanyl-7-[[(3~{S})-1-oxidanylhexan-3-yl]amino]pyrazolo[4,3-d]pyrimidin-1-yl]methyl]-4-methoxy-phenyl]methylamino]oxolan-3-ol
FormulaC24 H35 N7 O4
Molecular Weight485.579
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OC1COCC1NCc1ccc(OC)c(Cn2ncc3nc(N)nc(NC(CCC)CCO)c32)c1
SMILESCACTVS3.385CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[CH]4COC[CH]4O)ccc3OC)c12
SMILESOpenEye OEToolkits3.1.0.0CCCC(CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CNC4COCC4O)nc(n1)N
Canonical SMILESCACTVS3.385 CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
Canonical SMILESOpenEye OEToolkits3.1.0.0 CCC[C@@H](CCO)Nc1c2c(cnn2Cc3cc(ccc3OC)CN[C@@H]4COC[C@H]4O)nc(n1)N
InChIInChI1.06 InChI=1S/C24H35N7O4/c1-3-4-17(7-8-32)28-23-22-18(29-24(25)30-23)11-27-31(22)12-16-9-15(5-6-21(16)34-2)10-26-19-13-35-14-20(19)33/h5-6,9,11,17,19-20,26,32-33H,3-4,7-8,10,12-14H2,1-2H3,(H3,25,28,29,30)/t17-,19+,20+/m0/s1
InChIKeyInChI1.06 INQBZKHDECICSJ-DFQSSKMNSA-N

Related Resource References

Resource NameReference
PubChem 168112106