223

(3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL

Created:2006-10-24
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count3
Bond Count38
Aromatic Bond Count10
2D diagram of 223

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Chemical Component Summary

Name(3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL
Synonyms4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
Systematic Name (OpenEye OEToolkits)(1S,3R,4R)-1-[(4-amino-5H-pyrrolo[4,5-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol
FormulaC12 H17 N5 O2
Molecular Weight263.296
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OCC3CN(Cc2cnc1c2ncnc1N)CC3O
SMILESCACTVS3.341Nc1ncnc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c12
SMILESOpenEye OEToolkits1.5.0c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CO
Canonical SMILESCACTVS3.341 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12
Canonical SMILESOpenEye OEToolkits1.5.0 c1c(c2c([nH]1)c(ncn2)N)C[N@@]3C[C@@H]([C@H](C3)O)CO
InChIInChI1.03 InChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1
InChIKeyInChI1.03 HYYXEHQHMXTTFP-BDAKNGLRSA-N

Related Resource References

Resource NameReference
PubChem 10355383