NP-MRD: Showing NP-Card for 5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid (NP0317343)

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Record Information

Version

2.0

Created at

2022-09-11 17:10:54 UTC

Updated at

2022-09-11 17:10:54 UTC

NP-MRD ID

NP0317343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid

Description

5-(6-Amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid is found in Streptomyces griseoaurantiacus. 5-(6-Amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502562D          

 27 30  0  0  0  0            999 V2000
   -1.5087    3.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    4.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    4.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    3.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1202   -0.4860    1.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    0.1436    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.1410    2.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.7181    1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    1.3587    0.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.3584    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -0.2401    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -1.1880   -0.6867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -1.1756   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -0.2491   -1.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.0475   -1.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3361    1.1553   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    0.7112   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157    0.7230    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -0.2444    0.5503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7510   -1.2254    1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.8396    2.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -2.5373    1.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    0.5025    0.4895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2007    1.1172    1.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    1.5086   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    2.7280   -0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655    1.2401   -1.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.9115   -0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -0.3001   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0656   -1.1168   -1.4027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1283   -1.9060   -2.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767   -1.5184    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9805    0.0748    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    2.5163    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.8406   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.2869   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    1.3346    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -3.1372    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440   -0.2423    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    1.5173    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6308    1.8770   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    0.2473   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -1.6681   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -1.4808   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 23  1  0
 21 22  2  0
 15 16  1  1
 16 18  1  0
 16 17  2  0
 10  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  6  7  1  0
 26 11  1  0
 25 13  1  0
  1 28  1  0
  1 29  1  0
  9 31  1  0
 11 32  1  6
 14 33  1  0
 25 38  1  6
 26 39  1  1
 27 40  1  0
 19 35  1  6
 20 36  1  0
 23 37  1  0
 18 34  1  0
  4 30  1  0
M  END


  Mrv1533004161502562D          

 27 30  0  0  0  0            999 V2000
   -1.5087    3.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    4.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    4.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    3.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O8/c15-9-5-10(17-2-16-9)19(3-18-5)11-6(20)7-4(26-11)1-14(27-7,13(24)25)8(21)12(22)23/h1-3,6-8,11,20-21H,(H,22,23)(H,24,25)(H2,15,16,17)

> <INCHI_KEY>
IAPZXUKYTCQQFE-UHFFFAOYSA-N

> <FORMULA>
C14H13N5O8

> <MOLECULAR_WEIGHT>
379.285

> <EXACT_MASS>
379.076412399

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70731961298413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-4.216046471247288

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4353042836912016

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.861191985072336

> <JCHEM_PKA_STRONGEST_BASIC>
5.12840272639751

> <JCHEM_POLAR_SURFACE_AREA>
203.14

> <JCHEM_REFRACTIVITY>
83.85069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0      -2.816   6.051   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.352   6.527   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.031   8.033   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.433   8.509   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.578   7.479   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.257   5.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.207   5.496   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.207   3.956   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.257   3.481   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.163   4.726   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.703   4.726   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.608   3.481   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.072   3.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.537   3.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.442   4.726   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.537   5.972   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.072   5.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.608   5.972   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.132   7.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.784   3.970   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.110   4.754   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.800   2.430   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.475   1.647   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.142   1.675   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.784   5.482   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.800   7.022   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.317   5.627   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
5-(6-Amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6ah-furo[3,2-b]furan-2-carboxylate	Generator
Griseolate	Generator

Chemical Formula

C₁₄H₁₃N₅O₈

Average Mass

379.2850 Da

Monoisotopic Mass

379.07641 Da

IUPAC Name

5-(6-amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

Traditional Name

5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C14H13N5O8/c15-9-5-10(17-2-16-9)19(3-18-5)11-6(20)7-4(26-11)1-14(27-7,13(24)25)8(21)12(22)23/h1-3,6-8,11,20-21H,(H,22,23)(H,24,25)(H2,15,16,17)

InChI Key

IAPZXUKYTCQQFE-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Streptomyces griseoaurantiacus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Beta-hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Dihydrofuran
Amino acid
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Ether
Carboxylic acid
Dialkyl ether
Organic oxide
Alcohol
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxygen 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	-1.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	5.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	203.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.85 m³·mol⁻¹	ChemAxon
Polarizability	33.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127607

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid (NP0317343)

MOL for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

3D MOL for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

3D SDF for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

3D-SDF for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

PDB for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

3D PDB for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

SMILES for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

INCHI for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

Structure for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)

3D Structure for NP0317343 (5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5h,6h,6ah-furo[3,2-b]furan-2-carboxylic acid)