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SummaryGeometryRelated PDB entries

A1A9E

Summary
Name:[(2R,4R)-4-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Formula:C12 H16 N4 O2
Formal charge:0
Formula weight:248.281 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52[(2R,4R)-4-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
OpenEye OEToolkits3.1.0.0[(2~{R},4~{R})-4-methoxy-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC1CC(CN1c1ncnc2[NH]ccc12)OC
InChIInChI1.06InChI=1S/C12H16N4O2/c1-18-9-4-8(6-17)16(5-9)12-10-2-3-13-11(10)14-7-15-12/h2-3,7-9,17H,4-6H2,1H3,(H,13,14,15)/t8-,9-/m1/s1
InChIKeyInChI1.06HAQVFYLLVMIUKD-RKDXNWHRSA-N
SMILES_CANONICALCACTVS3.385CO[C@@H]1C[C@H](CO)N(C1)c2ncnc3[nH]ccc23
SMILESCACTVS3.385CO[CH]1C[CH](CO)N(C1)c2ncnc3[nH]ccc23
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CO[C@@H]1C[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO
SMILESOpenEye OEToolkits3.1.0.0COC1CC(N(C1)c2c3cc[nH]c3ncn2)CO

257629

PDB entries from 2026-08-05

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