Depositor: MMDB
External ID: 13703.2

FAD

Molecular Weight	786.557682 [g/mol]
Molecular Formula	C27H34N9O15P2+
XLogP3-AA	-5
H-Bond Donor	10
H-Bond Acceptor	21
Rotatable Bond Count	13
Tautomer Count	27
Exact Mass	786.164959
MonoIsotopic Mass	786.164959
Topological Polar Surface Area	357
Heavy Atom Count	53
Formal Charge	1
Complexity	1440
Isotope Atom Count	0
Defined Atom StereoCenter Count	7
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl
[[(2R,3S,4S)-5-(7,8-dimethyl-2,
4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,
4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate
Canonical SMILES: CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)
OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O
Isomeric SMILES: CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=
O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)
O
InChI: InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-
27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,
47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,
8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,
47)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey: IMGVNJNCCGXBHD-UYBVJOGSSA-O

SID 835884   
CID 444188   
Related Substances:

Similar Substances: 970 Links

PDB Accession Code 1CJC
Structure Of Adrenodoxin Reductase Of Mitochondrial P450 Systems
Oxidoreductase
Structure Of Adrenodoxin Reductase Of Mitochondrial P450 Systems Flavoenzyme, Mad Analysis, Electron Transferase Mol_id: 1; Molecule: Protein (Adrenodoxin Reductase); Chain: A; Synonym: Adr, Nadph: Adrenodoxin Oxidoreductase; Ec: 1.18.1.2; Engineered: Yes; Other_details: Cofactor Fad Is Non-Covalently Bound