8,9-DIHYDRO-8-(N7-GUANINE)-9-HYDROXYAFLATOXIN B1

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H17N5O8
Molecular Weight	479.3991
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 8,9-DIHYDRO-8-(N7-GUANINE)-9-HYDROXYAFLATOXIN B1

Structure Search

SMILES

[H][C@]12O[C@H]([C@H](O)[C@@]1([H])C3=C(O2)C=C(OC)C4=C3OC(=O)C5=C4CCC5=O)N6C=NC7=C6C(=O)NC(N)=N7

InChI

InChIKey=XIOUDSNTNJNQQG-CKJDJMSUSA-N

InChI=1S/C22H17N5O8/c1-32-8-4-9-12(16-11(8)6-2-3-7(28)10(6)20(31)34-16)13-15(29)19(35-21(13)33-9)27-5-24-17-14(27)18(30)26-22(23)25-17/h4-5,13,15,19,21,29H,2-3H2,1H3,(H3,23,25,26,30)/t13-,15-,19-,21+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C22H17N5O8
Molecular Weight	479.3991
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 19:12:29 GMT 2023` Edited by `admin` on `Fri Dec 15 19:12:29 GMT 2023`
Record UNII	J2IK9QTJ31
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

8,9-DIHYDRO-8-(N7-GUANINE)-9-HYDROXYAFLATOXIN B1

Common Name

English

CYCLOPENTA(C)FURO(3',2':4,5)FURO(2,3-H)(1)BENZOPYRAN-1,11-DIONE, 8-(2-AMINO-1,6-DIHYDRO-6-OXO-7H-PURIN-7-YL)-2,3,6A,8,9,9A-HEXAHYDRO-9-HYDROXY-4-METHOXY-, (6AS,8R,9R,9AR)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

135564750

Created by admin on Fri Dec 15 19:12:29 GMT 2023 , Edited by admin on Fri Dec 15 19:12:29 GMT 2023

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FDA UNII

J2IK9QTJ31

Created by admin on Fri Dec 15 19:12:29 GMT 2023 , Edited by admin on Fri Dec 15 19:12:29 GMT 2023

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CAS

63425-04-7

Created by admin on Fri Dec 15 19:12:29 GMT 2023 , Edited by admin on Fri Dec 15 19:12:29 GMT 2023

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EPA CompTox

DTXSID20979603

Created by admin on Fri Dec 15 19:12:29 GMT 2023 , Edited by admin on Fri Dec 15 19:12:29 GMT 2023

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