A1BLO

(3S,4R)-4-[({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-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 Count77
Chiral Atom Count3
Bond Count81
Aromatic Bond Count21
2D diagram of A1BLO
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Chemical Component Summary

Name(3S,4R)-4-[({3-[(2-amino-4-{[(3S)-1-hydroxyhexan-3-yl]amino}-5H-pyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol
Systematic Name (OpenEye OEToolkits)(3~{S},4~{R})-4-[[3-[[2-azanyl-4-[[(3~{S})-1-oxidanylhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxy-phenyl]methylamino]oxolan-3-ol
FormulaC29 H38 N6 O4
Molecular Weight534.65
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OC1COCC1NCc1ccc(OC)c(Cn2c3ccccc3c3nc(N)nc(NC(CCC)CCO)c32)c1
SMILESCACTVS3.385CCC[CH](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[CH]5COC[CH]5O)ccc4OC)c12
SMILESOpenEye OEToolkits3.1.0.0CCCC(CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CNC5COCC5O)nc(n1)N
Canonical SMILESCACTVS3.385 CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc4cc(CN[C@@H]5COC[C@H]5O)ccc4OC)c12
Canonical SMILESOpenEye OEToolkits3.1.0.0 CCC[C@@H](CCO)Nc1c2c(c3ccccc3n2Cc4cc(ccc4OC)CN[C@@H]5COC[C@H]5O)nc(n1)N
InChIInChI1.06 InChI=1S/C29H38N6O4/c1-3-6-20(11-12-36)32-28-27-26(33-29(30)34-28)21-7-4-5-8-23(21)35(27)15-19-13-18(9-10-25(19)38-2)14-31-22-16-39-17-24(22)37/h4-5,7-10,13,20,22,24,31,36-37H,3,6,11-12,14-17H2,1-2H3,(H3,30,32,33,34)/t20-,22+,24+/m0/s1
InChIKeyInChI1.06 GOSKAGBBCZLSSL-BGWNEDDSSA-N

Related Resource References

Resource NameReference
PubChem 172677853