THEOPHYLLINE TANNATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C76H52O46.C7H8N4O2
Molecular Weight	1881.3625
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CN1C2=C(N=CN2)C(=O)N(C)C1=O.OC3=CC(=CC(O)=C3O)C(=O)OC4=CC(=CC(O)=C4O)C(=O)OC[C@H]5O[C@@H](OC(=O)C6=CC(O)=C(O)C(OC(=O)C7=CC(O)=C(O)C(O)=C7)=C6)[C@H](OC(=O)C8=CC(O)=C(O)C(OC(=O)C9=CC(O)=C(O)C(O)=C9)=C8)[C@@H](OC(=O)C%10=CC(O)=C(O)C(OC(=O)C%11=CC(O)=C(O)C(O)=C%11)=C%10)[C@@H]5OC(=O)C%12=CC(O)=C(O)C(OC(=O)C%13=CC(O)=C(O)C(O)=C%13)=C%12

InChI

InChIKey=FWYQZYVSMXNAIO-HBNMXAOGSA-N

InChI=1S/C76H52O46.C7H8N4O2/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-20,52,63-65,76-101H,21H2;3H,1-2H3,(H,8,9)/t52-,63-,64+,65-,76+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C76H52O46
Molecular Weight	1701.1985
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C7H8N4O2
Molecular Weight	180.164
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:28:43 GMT 2023` Edited by `admin` on `Sat Dec 16 13:28:43 GMT 2023`
Record UNII	J3A6F7J8AP
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEOPHYLLINE TANNATE

Common Name

English

Code System Code Type Description

FDA UNII

J3A6F7J8AP

Created by admin on Sat Dec 16 13:28:43 GMT 2023 , Edited by admin on Sat Dec 16 13:28:43 GMT 2023

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PUBCHEM

167713248

Created by admin on Sat Dec 16 13:28:43 GMT 2023 , Edited by admin on Sat Dec 16 13:28:43 GMT 2023

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CAS

23325-81-7

Created by admin on Sat Dec 16 13:28:43 GMT 2023 , Edited by admin on Sat Dec 16 13:28:43 GMT 2023

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