6450-77-7
C₂₁H₂₆N₆O₁₅P₂·664.400 g/mol·CID 165490
IUPAC: 1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
Also known as: Desamido NAD, 4Y1TS06J4H, Deamidodiphosphopyridine nucleotide, NICOTINIC ACID-ADENINE DINUCLEOTIDE, nicotinate adenine dinucleotide (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
664.400g/mol
Exact Mass
664.093138Da
Monoisotopic Mass
664.093138Da
XLogP
-4.6
Polar Surface Area
315.0Ų
Complexity
1120
Formal Charge
0
H-Bond Donors
7
H-Bond Acceptors
19
Rotatable Bonds
10
Heavy Atoms
44
Stereo Centers
8
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✗ 664.4 g/mol
MW ≤ 500
✓ -4.6
LogP ≤ 5
✗ 7
H-bond donors ≤ 5
✗ 19
H-bond acceptors ≤ 10
3 violations — poor oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1