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

Details

Stereochemistry ABSOLUTE
Molecular Formula C46H64N4O13
Molecular Weight 881.0194
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RIFABUTIN N-OXIDE OPEN RING

SMILES

CO[C@H]1\C=C\O[C@@](C)(O)C(=O)C2=C(O)C(C)=C(O)C3=C2C4=NC5(CC[N+]([O-])(CC(C)C)CC5)NC4=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)C3=O

InChI

InChIKey=NARWZVVYKDWNEP-UFYWJOHISA-N
InChI=1S/C46H64N4O13/c1-22(2)21-50(60)18-16-46(17-19-50)48-34-31-32-39(54)27(7)40(55)33(31)43(57)45(10,59)62-20-15-30(61-11)25(5)42(63-29(9)51)28(8)38(53)26(6)37(52)23(3)13-12-14-24(4)44(58)47-36(41(32)56)35(34)49-46/h12-15,20,22-23,25-26,28,30,37-38,42,49,52-55,59H,16-19,21H2,1-11H3,(H,47,58)/b13-12+,20-15+,24-14-/t23-,25+,26+,28+,30-,37-,38+,42+,45+,46?,50?/m0/s1

HIDE SMILES / InChI

Molecular Formula C46H64N4O13
Molecular Weight 881.0194
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 18:41:42 GMT 2023
Edited
by admin
on Sat Dec 16 18:41:42 GMT 2023
Record UNII
GXP69R7U2B
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
RIFABUTIN N-OXIDE OPEN RING
Common Name English
RIFABUTIN N-OXIDE OPEN RING [USP IMPURITY]
Common Name English
Code System Code Type Description
FDA UNII
GXP69R7U2B
Created by admin on Sat Dec 16 18:41:43 GMT 2023 , Edited by admin on Sat Dec 16 18:41:43 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP