NP-MRD: Showing NP-Card for Guanosine pentaphosphate adenosine (NP0086798)

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Record Information

Version

2.0

Created at

2022-05-11 16:31:19 UTC

Updated at

2022-05-11 16:31:19 UTC

NP-MRD ID

NP0086798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guanosine pentaphosphate adenosine

Description

Guanosine pentaphosphate adenosine belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage. Guanosine pentaphosphate adenosine is a strong basic compound (based on its pKa). Many visceral organs respond to the application of adenine dinucleotides and, although they act on receptors in the periphery that can be mainly defined as either P1 or P2, evidence is now accumulating for discrete dinucleotide receptors. Dinucleoside polyphosphates are an interesting group of signalling molecules that control numerous physiological functions. Many of them have been isolated from human blood platelet secretory granules and are potentially involved in haemostatic mechanisms and peripheral control of vascular tone. Many extracellular roles of diadenosine polyphosphates are emerging as yet increasingly important, natural ligands for a plethora of structurally diverse mononucleotide and dinucleotide receptors. Diadenosine compounds, with a backbone of anything from two to seven phosphates, are known to occur naturally. Guanosine pentaphosphate adenosine is a dinucleoside polyphosphate. Some of them have been isolated from cerebral nerve terminals and, acting via nucleoside (P1), nucleotide (P2), or dinucleotide receptors, can affect central nervous system function.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219092D          

 58 63  0  0  1  0            999 V2000
   17.9564  -14.9025    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   19.1544   -9.3137    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   18.2558  -13.5053    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.8549  -10.7110    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.5554  -12.1080    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   17.4243  -17.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4160   -6.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3597  -18.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3628  -16.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4590   -5.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5114   -6.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2098  -15.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9008   -8.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7027  -14.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7414  -14.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1713  -15.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -21.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3694   -9.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3018  -11.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2427  -10.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8680  -14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4670  -11.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7703  -12.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7509   -5.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -19.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7277  -19.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6932  -18.1662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6946  -17.3411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.2026   -5.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.1946   -3.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  1  0  0  0
  1 18  2  0  0  0  0
  2 13  1  0  0  0  0
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  4 22  1  0  0  0  0
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  6 41  1  0  0  0  0
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  7 45  1  0  0  0  0
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 39  8  1  1  0  0  0
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 12 47  1  0  0  0  0
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M  END

     RDKit          3D

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 58 87  1  0
  8 61  1  0
 10 62  1  1
 12 63  1  1
 13 64  1  0
 13 65  1  0
 17 66  1  0
 21 67  1  0
 25 68  1  0
 29 69  1  0
 33 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  6
 38 74  1  6
 49 79  1  6
 50 80  1  0
 51 81  1  1
 52 82  1  0
 40 75  1  0
 44 76  1  0
 44 77  1  0
 46 78  1  0
 53 83  1  6
 54 84  1  0
 55 85  1  6
 56 86  1  0
M  END


  Mrv0541 02231219092D          

 58 63  0  0  1  0            999 V2000
   17.9564  -14.9025    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   19.1544   -9.3137    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   18.2558  -13.5053    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.8549  -10.7110    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   18.5554  -12.1080    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   17.4243  -17.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4160   -6.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3597  -18.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3628  -16.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4590   -5.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5114   -6.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2098  -15.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9008   -8.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7027  -14.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4080  -10.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7414  -14.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9394   -9.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1713  -15.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -21.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3694   -9.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8089  -12.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3018  -11.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6437  -12.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2427  -10.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8680  -14.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4670  -11.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3404  -11.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7703  -12.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6518  -19.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7509   -5.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -19.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6518  -20.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4881   -5.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3661   -4.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4422  -20.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4099   -3.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0123   -3.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7277  -19.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6932  -18.1662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6946  -17.3411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9080  -18.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9103  -17.0848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2026   -5.7965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6863   -6.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4174   -6.0501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2003   -7.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6568  -16.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4538   -7.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8711  -19.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7531   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1332  -19.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707   -5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8711  -20.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9685   -4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -20.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7969   -3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4422  -19.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1946   -3.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  1  0  0  0
  1 18  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  1  0  0  0
  2 20  2  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  6  0  0  0
  3 25  2  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  1  0  0  0
  4 26  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  1  0  0  0
  5 28  2  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 39  8  1  1  0  0  0
 40  9  1  1  0  0  0
 43 10  1  6  0  0  0
 44 11  1  6  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 19 55  2  0  0  0  0
 41 29  1  6  0  0  0
 29 49  1  0  0  0  0
 29 51  1  0  0  0  0
 45 30  1  1  0  0  0
 30 50  1  0  0  0  0
 30 52  1  0  0  0  0
 31 49  1  0  0  0  0
 31 57  1  0  0  0  0
 32 51  2  0  0  0  0
 32 53  1  0  0  0  0
 33 52  2  0  0  0  0
 33 54  1  0  0  0  0
 34 50  2  0  0  0  0
 34 58  1  0  0  0  0
 35 55  1  0  0  0  0
 35 57  2  0  0  0  0
 36 56  1  0  0  0  0
 36 58  2  0  0  0  0
 37 56  1  0  0  0  0
 38 57  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 47  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 48  1  1  0  0  0
 49 53  2  0  0  0  0
 50 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N10O23P5/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(48-18)1-46-54(36,37)50-56(40,41)52-58(44,45)53-57(42,43)51-55(38,39)47-2-7-11(32)13(34)19(49-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

> <INCHI_KEY>
CNMILLPGDWDFCZ-INFSMZHSSA-N

> <FORMULA>
C20H29N10O23P5

> <MOLECULAR_WEIGHT>
932.3663

> <EXACT_MASS>
932.009509844

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
72.8682050247885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-9.462315921503766

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.1832416079192827

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.41808162379153657

> <JCHEM_PKA_STRONGEST_BASIC>
4.999593421063834

> <JCHEM_POLAR_SURFACE_AREA>
496.1799999999999

> <JCHEM_REFRACTIVITY>
177.96879999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      33.519 -27.818   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      35.755 -17.385   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      34.077 -25.210   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      35.196 -19.994   0.000  0.00  0.00           P+0
HETATM    5  P   UNK     0      34.637 -22.602   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      32.525 -33.136   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      34.377 -12.833   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      36.138 -34.817   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.144 -31.467   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.324  -9.356   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      38.288 -12.070   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      33.992 -29.284   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      35.281 -15.920   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      33.045 -26.352   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.228 -18.851   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      34.984 -27.345   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      37.220 -16.912   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.053 -28.291   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      30.159 -40.167   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.289 -17.859   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      35.110 -24.067   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      34.163 -21.136   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      32.935 -24.178   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      34.053 -18.961   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      35.220 -26.242   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.338 -21.026   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.102 -22.129   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.171 -23.075   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      32.950 -35.847   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      33.135 -10.386   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      30.159 -35.546   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      32.950 -38.326   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      30.778  -9.620   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      34.283  -7.825   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      28.825 -37.856   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      32.499  -5.842   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      29.890  -6.397   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      27.492 -35.546   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      34.894 -33.910   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.897 -32.370   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.428 -34.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.433 -31.892   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.845 -10.820   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.748 -12.068   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.379 -11.293   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.841 -13.312   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.959 -30.426   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.314 -14.777   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.493 -36.316   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.139  -8.855   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.849 -37.087   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.679 -10.858   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.493 -37.856   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.675  -8.379   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.159 -38.626   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.354  -6.873   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.825 -36.316   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.963  -6.319   0.000  0.00  0.00           C+0
CONECT    1   12   14   16   18                                             
CONECT    2   13   15   17   20                                             
CONECT    3   14   21   23   25                                             
CONECT    4   15   22   24   26                                             
CONECT    5   21   22   27   28                                             
CONECT    6   41   42                                                       
CONECT    7   45   46                                                       
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   43                                                            
CONECT   11   44                                                            
CONECT   12    1   47                                                       
CONECT   13    2   48                                                       
CONECT   14    1    3                                                       
CONECT   15    2    4                                                       
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    1                                                            
CONECT   19   55                                                            
CONECT   20    2                                                            
CONECT   21    3    5                                                       
CONECT   22    4    5                                                       
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29   41   49   51                                                  
CONECT   30   45   50   52                                                  
CONECT   31   49   57                                                       
CONECT   32   51   53                                                       
CONECT   33   52   54                                                       
CONECT   34   50   58                                                       
CONECT   35   55   57                                                       
CONECT   36   56   58                                                       
CONECT   37   56                                                            
CONECT   38   57                                                            
CONECT   39    8   40   41                                                  
CONECT   40    9   39   42                                                  
CONECT   41    6   29   39                                                  
CONECT   42    6   40   47                                                  
CONECT   43   10   44   45                                                  
CONECT   44   11   43   46                                                  
CONECT   45    7   30   43                                                  
CONECT   46    7   44   48                                                  
CONECT   47   12   42                                                       
CONECT   48   13   46                                                       
CONECT   49   29   31   53                                                  
CONECT   50   30   34   54                                                  
CONECT   51   29   32                                                       
CONECT   52   30   33                                                       
CONECT   53   32   49   55                                                  
CONECT   54   33   50   56                                                  
CONECT   55   19   35   53                                                  
CONECT   56   36   37   54                                                  
CONECT   57   31   35   38                                                  
CONECT   58   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
Guanosine pentaphosphoric acid adenosine	Generator
P1-(5'-Adenosyl)-P5-(5'-guanosyl) pentaphosphate	HMDB
({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinate	HMDB

Chemical Formula

C₂₀H₂₉N₁₀O₂₃P₅

Average Mass

932.3663 Da

Monoisotopic Mass

932.00951 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N)N=CN=C23)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H29N10O23P5/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(48-18)1-46-54(36,37)50-56(40,41)52-58(44,45)53-57(42,43)51-55(38,39)47-2-7-11(32)13(34)19(49-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,21,23,24)(H3,22,27,28,35)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1

InChI Key

CNMILLPGDWDFCZ-INFSMZHSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine ribonucleoside polyphosphate
Purine nucleotide sugar
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
Aminopyrimidine
Pyrimidine
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
N-substituted imidazole
Tetrahydrofuran
Vinylogous amide
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.11	ALOGPS
logP	-9.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.42	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	496.18 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	177.97 m³·mol⁻¹	ChemAxon
Polarizability	72.87 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

HMDB0001472

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022643

KNApSAcK ID

Not Available

Chemspider ID

5254634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6852180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Guanosine pentaphosphate adenosine (NP0086798)

MOL for NP0086798 (Guanosine pentaphosphate adenosine)

3D MOL for NP0086798 (Guanosine pentaphosphate adenosine)

3D SDF for NP0086798 (Guanosine pentaphosphate adenosine)

3D-SDF for NP0086798 (Guanosine pentaphosphate adenosine)

PDB for NP0086798 (Guanosine pentaphosphate adenosine)

3D PDB for NP0086798 (Guanosine pentaphosphate adenosine)

SMILES for NP0086798 (Guanosine pentaphosphate adenosine)

INCHI for NP0086798 (Guanosine pentaphosphate adenosine)

Structure for NP0086798 (Guanosine pentaphosphate adenosine)

3D Structure for NP0086798 (Guanosine pentaphosphate adenosine)