Details of the Drug Metabolite (DM)

General Information of Drug Metabolite (DM) (ID: DM020054)
DM Name
AG2000 Free Base
Synonyms isonicotinyl-NAD
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 768.5 Topological Polar Surface Area 353
Heavy Atom Count 52 Rotatable Bond Count 13
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 21
PubChem CID
163862
Complexity
1470
Formula
C27H30N8O15P2-2
Canonical SMILES
C1=CN(C=C(C1C(=O)C2=CC=NC=C2)C(=O)N)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O
InChI
InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/p-2/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
InChIKey
GZPCDCKLGMEXOS-HZLQZMKMSA-L
IUPAC name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(pyridine-4-carbonyl)-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Full List of Drug(s) That Produce This DM By Metabolism
Lapatinib ditosylate DR0917 Approved Breast cancer
Lansoprazole DR0915 Approved Duodenal ulcer
AS-12141 DR2407 Phase 3 Gaucher disease
ICI-46399 DR0887 Phase 2/3 Atrial fibrillation

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