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

Details

Stereochemistry ABSOLUTE
Molecular Formula 4C22H24N2O8.2Na.H6O18P6
Molecular Weight 2303.5972
Optical Activity UNSPECIFIED
Defined Stereocenters 24 / 24
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DOXYCYCLINE SODIUM POLYPHOSPHATE

SMILES

[NaH].[NaH].OP1(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)O1.[H][C@@]23[C@@H](C)C4=C(C(O)=CC=C4)C(=O)C2=C(O)[C@]5(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]5([H])[C@H]3O.[H][C@@]67[C@@H](C)C8=C(C(O)=CC=C8)C(=O)C6=C(O)[C@]9(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]9([H])[C@H]7O.[H][C@@]%10%11[C@@H](C)C%12=C(C(O)=CC=C%12)C(=O)C%10=C(O)[C@]%13(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]%13([H])[C@H]%11O.[H][C@@]%14%15[C@@H](C)C%16=C(C(O)=CC=C%16)C(=O)C%14=C(O)[C@]%17(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]%17([H])[C@H]%15O

InChI

InChIKey=NPUXZIOWOLIMSJ-FKEJRSFCSA-N
InChI=1S/4C22H24N2O8.2Na.H6O18P6.2H/c4*1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19;;/h4*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12);;/t4*7-,10+,14+,15-,17-,22-;;;;;/m0000...../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
DOXYCYCLINE SODIUM POLYPHOSPHATE
Common Name English
METAPHOSPHORIC ACID (H6P6O18), DISODIUM SALT, COMPD. WITH (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.ALPHA.,12A.ALPHA.))-4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-2-NAPHTHACENECARBOXAMIDE (1:4)
Systematic Name English
Doxycycline sodium polyphosphate [WHO-DD]
Common Name English
2-NAPHTHACENECARBOXAMIDE, 4-(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5.ALPHA.,5A.ALPHA.,6.ALPHA.,12A.ALPHA.))-, COMPD. WITH METAPHOSPHORIC ACID (H6P6O16) DISODIUM SALT (4:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
54697250
Created by admin on Sat Dec 16 13:40:00 GMT 2023 , Edited by admin on Sat Dec 16 13:40:00 GMT 2023
PRIMARY
FDA UNII
ZCL646G7KJ
Created by admin on Sat Dec 16 13:40:00 GMT 2023 , Edited by admin on Sat Dec 16 13:40:00 GMT 2023
PRIMARY
CAS
57877-50-6
Created by admin on Sat Dec 16 13:40:00 GMT 2023 , Edited by admin on Sat Dec 16 13:40:00 GMT 2023
PRIMARY