NP-MRD: Showing NP-Card for NAD+ (NP0339570)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 22:30:04 UTC

Updated at

2024-09-11 22:30:05 UTC

NP-MRD ID

NP0339570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

NAD+

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301022D          

 44 48  0  0  0  0            999 V2000
 9995.5688 9998.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3578 9998.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8653 9999.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5818 9999.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2961 9999.9046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0167 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7302 9999.9168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.4459 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1573 9999.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6358 9998.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4258 9998.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9999.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7873 9999.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9998.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.317810000.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.142710000.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9998.882710000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.707610000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5378 9999.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8704 9999.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1253 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.9503 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.2052 9999.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4809 9999.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0684 9998.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8934 9998.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1483 9999.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.351610000.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.637110001.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.922610000.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9225 9999.9170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10005.6370 9999.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3516 9999.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.033010000.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6975 9999.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1825 9998.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0029 9998.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3385 9999.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.853510000.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.548010000.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1231 9999.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.123110000.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.338610001.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7905 9999.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25  1  1  1  0  0  0
 27  3  1  6  0  0  0
 26  2  1  1  0  0  0
 20  9  1  1  0  0  0
 22 11  1  6  0  0  0
 21 10  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 23 31  1  1  0  0  0
 33 12  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 40  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 41 42  1  0  0  0  0
 38 41  1  0  0  0  0
 44 41  1  6  0  0  0
 44 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  2  16  -1  31   1
M  END


  Mrv2104 05272301022D          

 44 48  0  0  0  0            999 V2000
 9995.5688 9998.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3578 9998.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8653 9999.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5818 9999.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2961 9999.9046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0167 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7302 9999.9168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.4459 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1573 9999.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6358 9998.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4258 9998.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9999.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7873 9999.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9998.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.317810000.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.142710000.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9998.882710000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.707610000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5378 9999.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8704 9999.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1253 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.9503 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.2052 9999.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4809 9999.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0684 9998.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8934 9998.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1483 9999.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.351610000.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.637110001.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.922610000.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9225 9999.9170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10005.6370 9999.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3516 9999.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.033010000.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6975 9999.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1825 9998.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0029 9998.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3385 9999.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.853510000.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.548010000.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1231 9999.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.123110000.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.338610001.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7905 9999.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 25  1  1  1  0  0  0
 27  3  1  6  0  0  0
 26  2  1  1  0  0  0
 20  9  1  1  0  0  0
 22 11  1  6  0  0  0
 21 10  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 23 31  1  1  0  0  0
 33 12  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 34 40  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 41 42  1  0  0  0  0
 38 41  1  0  0  0  0
 44 41  1  6  0  0  0
 44 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  2  16  -1  31   1
M  END
> <DATABASE_ID>
NP0339570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/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)/t10-,11-,13-,14-,15-,16-,20-,21-/s2

> <INCHI_KEY>
BAWFJGJZGIEFAR-WIWLTUSXNA-N

> <FORMULA>
C21H27N7O14P2

> <MOLECULAR_WEIGHT>
663.43

> <EXACT_MASS>
663.109122573

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08568684957155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_LOGP>
-9.961737299044861

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.283018541174097

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542391602753672

> <JCHEM_PKA_STRONGEST_BASIC>
4.930731105194232

> <JCHEM_POLAR_SURFACE_AREA>
321.0899999999999

> <JCHEM_REFRACTIVITY>
140.8752

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  O   UNK     0    8658.3958663.031   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8661.7358663.015   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8662.6828666.489   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8664.0198665.717   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8665.3538666.489   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8666.6988665.743   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8668.0308666.511   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8669.3668665.743   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8670.6948666.511   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8671.5878663.042   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8674.9288663.057   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8679.8678665.766   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8681.2038666.535   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0    8679.8678664.227   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8667.2608667.846   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8668.8008667.846   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0    8664.5818667.823   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8666.1218667.823   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8673.2718666.665   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8672.0258665.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8672.5018664.295   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8674.0418664.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8674.5168665.760   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8660.0988666.639   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8659.3288664.269   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8660.8688664.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8661.3438665.734   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8678.5238668.052   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8677.1898668.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8675.8568668.052   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0    8675.8558666.512   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0    8677.1898665.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8678.5238666.512   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8653.6628667.173   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0    8653.0358665.767   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0    8653.9418664.521   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0    8655.4728664.681   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0    8656.0998666.088   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8655.1938667.334   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0    8652.7568668.419   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0    8657.5638666.564   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8657.5638668.104   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8656.0998668.580   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0    8658.8098665.659   0.000  0.00  0.00           C+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    4   27                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17   18                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   15   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   20                                                       
CONECT   10   21                                                            
CONECT   11   22                                                            
CONECT   12   13   14   33                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19   20   23                                                       
CONECT   20   21   19    9                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21   23   11                                                  
CONECT   23   22   19   31                                                  
CONECT   24   27   44                                                       
CONECT   25   26    1   44                                                  
CONECT   26   25   27    2                                                  
CONECT   27   26   24    3                                                  
CONECT   28   29   33                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   23                                                  
CONECT   32   33   31                                                       
CONECT   33   32   28   12                                                  
CONECT   34   39   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   39   37   41                                                  
CONECT   39   38   34   43                                                  
CONECT   40   34                                                            
CONECT   41   42   38   44                                                  
CONECT   42   43   41                                                       
CONECT   43   42   39                                                       
CONECT   44   41   25   24                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇N₇O₁₄P₂

Average Mass

663.4300 Da

Monoisotopic Mass

663.10912 Da

IUPAC Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

Traditional Name

1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1/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)/t10-,11-,13-,14-,15-,16-,20-,21-/s2

InChI Key

BAWFJGJZGIEFAR-WIWLTUSXNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-10	ChemAxon
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	321.09 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.88 m³·mol⁻¹	ChemAxon
Polarizability	57.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for NAD+ (NP0339570)

MOL for NP0339570 (NAD+)

3D MOL for NP0339570 (NAD+)

3D SDF for NP0339570 (NAD+)

3D-SDF for NP0339570 (NAD+)

PDB for NP0339570 (NAD+)

3D PDB for NP0339570 (NAD+)

SMILES for NP0339570 (NAD+)

INCHI for NP0339570 (NAD+)

Structure for NP0339570 (NAD+)

3D Structure for NP0339570 (NAD+)