Nad+
PubChem CID: 15938971
Connections displayed (default: 10).
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| Compound Synonyms | nicotinamide adenine dinucleotide, NAD+, DPN-ox, beta-nicotinamide adenine dinucleotide, 53-84-9, DPN+, nchembio867-comp14, NAD anion, 2zit, NAD-ox, 3b8h, CHEBI:57540, NAD(1-), 3b78, DTXSID201016357, 76961-04-1, Q28529711, adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] diphosphate}, Adenosine 5'-a(trihydrogen diphosphate)a, P'a5'-aester with 3-a(aminocarbonyl)a-a1-aI(2)-aD-aribofuranosylpyridinaium, inner salt, ion(1-a) |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate |
| Prediction Hob | 0.0 |
| Xlogp | -6.1 |
| Molecular Formula | C21H26N7O14P2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAWFJGJZGIEFAR-NNYOXOHSSA-M |
| Fcsp3 | 0.4761904761904761 |
| Logs | -0.187 |
| Rotatable Bond Count | 11.0 |
| Logd | -2.222 |
| Compound Name | Nad+ |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.101 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 662.101 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 662.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.20988912727272996 |
| Inchi | InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
| Smiles | C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coelogyne Cristata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coelogyne Ovalis (Plant) Rel Props:Source_db:cmaup_ingredients