nicotinamide purin-6-ol-dinucleotide
C₂₁H₂₆N₆O₁₅P₂·664.400 g/mol·CID 135484155
IUPAC: [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
Also known as: Deamino-NAD, 1851-07-6, orb1986206, DTXSID601377329, AKOS040751445 (+5 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
664.400g/mol
Exact Mass
664.093138Da
Monoisotopic Mass
664.093138Da
XLogP
-6.3
Polar Surface Area
311.0Ų
Complexity
1210
Formal Charge
0
H-Bond Donors
7
H-Bond Acceptors
17
Rotatable Bonds
11
Heavy Atoms
44
Stereo Centers
8
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✗ 664.4 g/mol
MW ≤ 500
✓ -6.3
LogP ≤ 5
✗ 7
H-bond donors ≤ 5
✗ 17
H-bond acceptors ≤ 10
3 violations — poor oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1