Doxycycline Polymethaphosphate Sodium Complex

Synopsis, Chemistry

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Doxycycline Polymethaphosphate Sodium Complex

Also known as: Unii-zcl646g7kj, Metaphosphoric acid (h6p6o18), disodium salt, compd, with (4s-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-11-dioxo-2-naphthacenecarboxamide (1:4), Metaphosphoric acid (h6o18p6), disodium salt, compd. with (4s-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (4:1)

Molecular Formula

C₈₈H₁₀₂N₈Na₂O₅₀P₆+₂

Molecular Weight

2303.6 g/mol

InChI Key

FXCIWDZMMBMRMO-GDGAFVHRSA-N

1 2D Structure

Doxycycline Polymethaphosphate Sodium Complex

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-25,45,65,85,105,125-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide

2.1.2 InChI

InChI=1S/4C22H24N2O8.2Na.H6O18P6/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*4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q;;;;2*+1;/t4*7-,10+,14+,15-,17-,22-;;;/m0000.../s1

2.1.3 InChI Key

FXCIWDZMMBMRMO-GDGAFVHRSA-N

2.1.4 Canonical SMILES

CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.OP1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)O)O)O)O)O.[Na+].[Na+]

2.1.5 Isomeric SMILES

C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.OP1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)O)O)O)O)O.[Na+].[Na+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Dmsc

2. Doxycycline Fosfatex

3. Doxycycline Polymethaphosphate Sodium Complex, Disodium (1:4) Complex

4. Doxycycline Polymethaphosphate Sodium Complex, Disodium (1:5) Complex

5. Doxycycline Polymethaphosphate Sodium Complex, Monopotassium (1:5) Complex

6. Doxycycline Polymethaphosphate Sodium Complex, Monosodium (1:5) Complex

7. Doxycycline Sodium Polyphosphate

2.2.2 Depositor-Supplied Synonyms

1. Unii-zcl646g7kj

2. Metaphosphoric Acid (h6p6o18), Disodium Salt, Compd, With (4s-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-11-dioxo-2-naphthacenecarboxamide (1:4)

3. Metaphosphoric Acid (h6o18p6), Disodium Salt, Compd. With (4s-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (4:1)

2.3 Create Date

2011-12-26

3 Chemical and Physical Properties

Molecular Formula	C₈₈H₁₀₂N₈Na₂O₅₀P₆+₂
Molecular Weight	2303.6 g/mol
Hydrogen Bond Donor Count	30
Hydrogen Bond Acceptor Count	54
Rotatable Bond Count	8
Exact Mass	2302.3905868 g/mol
Monoisotopic Mass	2302.3905868 g/mol
Topological Polar Surface Area	1010 Å²
Heavy Atom Count	154
Formal Charge	2
Complexity	1520
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	7