U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C37H47N3O11
Molecular Weight 709.7826
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-AMINO-4-DEOXO-4-IMINORIFAMYCIN S

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(C(=O)C(NC(=O)C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C(N)C4=N)C(O)=C3C

InChI

InChIKey=QIHXROBNYFPZNR-RAOJWDBNSA-N
InChI=1S/C37H47N3O11/c1-15-11-10-12-16(2)36(47)40-28-27(39)26(38)23-24(32(28)45)31(44)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)41)19(5)30(43)18(4)29(15)42/h10-15,17-19,22,29-30,33,38,42-44H,39H2,1-9H3,(H,40,47)/b11-10+,14-13+,16-12-,38-26?/t15-,17+,18+,19+,22-,29-,30+,33+,37-/m0/s1

HIDE SMILES / InChI

Molecular Formula C37H47N3O11
Molecular Weight 709.7826
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:50:10 UTC 2023
Edited
by admin
on Sat Dec 16 14:50:10 UTC 2023
Record UNII
NK7M8T0JI2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-AMINO-4-DEOXO-4-IMINORIFAMYCIN S
Systematic Name English
3-AMINO-1,4-DIDEOXY-1,4-DIHYDRO-4-IMINO-1-OXORIFAMYCIN
Systematic Name English
RIFABUTIN IMPURITY D [EP IMPURITY]
Common Name English
3-AMINO-4-IMIDORIFAMYCIN S
Systematic Name English
RIFAMYCIN, 3-AMINO-1,4-DIDEOXY-1,4-DIHYDRO-4-IMINO-1-OXO-
Systematic Name English
Code System Code Type Description
CAS
62041-01-4
Created by admin on Sat Dec 16 14:50:11 UTC 2023 , Edited by admin on Sat Dec 16 14:50:11 UTC 2023
PRIMARY
EPA CompTox
DTXSID501021121
Created by admin on Sat Dec 16 14:50:11 UTC 2023 , Edited by admin on Sat Dec 16 14:50:11 UTC 2023
PRIMARY
PUBCHEM
140495185
Created by admin on Sat Dec 16 14:50:11 UTC 2023 , Edited by admin on Sat Dec 16 14:50:11 UTC 2023
PRIMARY
FDA UNII
NK7M8T0JI2
Created by admin on Sat Dec 16 14:50:11 UTC 2023 , Edited by admin on Sat Dec 16 14:50:11 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP