C1Y

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Summary

Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol
Synonyms:5'-deoxy-5'-Propyl-DADMe-Immucillin-A
Formula:C14 H21 N5 O
Formal charge:0
Molecular weight:275.349 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propylpyrrolidin-3-ol
OpenEye OEToolkits2.0.6(3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-propyl-pyrrolidin-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c12ncnc(c1ncc2CN3CC(O)C(CCC)C3)N
InChIInChI1.03InChI=1S/C14H21N5O/c1-2-3-9-5-19(7-11(9)20)6-10-4-16-13-12(10)17-8-18-14(13)15/h4,8-9,11,16,20H,2-3,5-7H2,1H3,(H2,15,17,18)/t9-,11-/m0/s1
InChIKeyInChI1.03XCPKSVNKJHKGNS-ONGXEEELSA-N
SMILES_CANONICALCACTVS3.385CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
SMILESCACTVS3.385CCC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
SMILES_CANONICALOpenEye OEToolkits2.0.6CCC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
SMILESOpenEye OEToolkits2.0.6CCCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
167132
PDB entries from 2020-07-29