S3E

[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid

Created: 2022-06-23
Last modified:  2022-07-13

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count1
Bond Count35
Aromatic Bond Count10
2D diagram of S3E

Chemical Component Summary

Name[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[(2~{S})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]ethanoic acid
FormulaC12 H14 N4 O3
Molecular Weight262.265
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CC1CN(CCO1)c1ncnc2[NH]ccc12
SMILESCACTVS3.385OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]ccc23
SMILESOpenEye OEToolkits2.0.7c1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23
Canonical SMILESOpenEye OEToolkits2.0.7 c1c[nH]c2c1c(ncn2)N3CCO[C@H](C3)CC(=O)O
InChIInChI1.06 InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m0/s1
InChIKeyInChI1.06 PRFABXNJKOXNTN-QMMMGPOBSA-N

Related Resource References

Resource NameReference
PubChem 164513207