NP-MRD: Showing NP-Card for Sch 575948 (NP0061014)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 05:57:35 UTC

Updated at

2022-04-28 05:57:35 UTC

NP-MRD ID

NP0061014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 575948

Description

CHEMBL3577351 belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Sch 575948 is found in Ptilocaulis spiculifer. Based on a literature review very few articles have been published on CHEMBL3577351.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207572D          

 26 27  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
  1 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.8654    1.2239    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012    0.9475    1.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.4926    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    1.1279   -0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    2.4052   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    2.1691   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386    1.1508   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -0.2260   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -1.0190   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -1.3579    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -0.6332    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.6043    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -1.2250    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -2.5332    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -3.6587    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -4.7809    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -4.5097    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -3.0798    0.4476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -2.2591    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -2.8234    0.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -1.0006    0.8108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.3480    0.6750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0241    0.6453   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.5721   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    2.6138   -1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5827    3.4715   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    4.1222    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    1.8944   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    0.1437   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    3.3462   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096    1.9902    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    3.1394   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    1.2194   -1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    1.5131   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -0.2675   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -0.8028   -2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -0.5221    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217   -1.9777   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -3.9509   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -3.5211    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -4.5558    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -5.7648    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -5.0703    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -4.7805   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1375   -2.9866    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131   -3.0496    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    0.2989    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.0904   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.2327   -0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    2.0499    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    1.0226    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    3.2385   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    2.0624   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    4.2417   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    2.7903   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6403    5.0830    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    4.3719    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    3.4295    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 13 22  1  0
 14 18  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 26 54  1  0
 26 55  1  0
 25 52  1  0
 25 53  1  0
 24 50  1  0
 24 51  1  0
 23 48  1  0
 23 49  1  0
 22 47  1  1
 20 45  1  0
 20 46  1  0
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
  9 37  1  0
  9 38  1  0
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  5 30  1  0
  4 28  1  0
  4 29  1  0
  2  1  1  0
M  END


  Mrv1652304282207572D          

 26 27  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
  3 21  1  0  0  0  0
  1 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1N=C(N)N2CCCC2=C1C(=O)OCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N6O2/c1-2-3-4-8-13-15(14-9-7-11-24(14)18(21)23-13)16(25)26-12-6-5-10-22-17(19)20/h13H,2-12H2,1H3,(H2,21,23)(H4,19,20,22)/t13-/m1/s1

> <INCHI_KEY>
VKQSKJXXPPHWRG-CYBMUJFWSA-N

> <FORMULA>
C18H32N6O2

> <MOLECULAR_WEIGHT>
364.494

> <EXACT_MASS>
364.258674294

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16594919301637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-carbamimidamidobutyl (3R)-1-amino-3-pentyl-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.3105192359999995

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.001293507508388

> <JCHEM_POLAR_SURFACE_AREA>
129.82

> <JCHEM_REFRACTIVITY>
113.58899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamimidamidobutyl (3R)-1-amino-3-pentyl-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.812   2.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.185   3.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.654   3.816   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    4                                                       
CONECT   21    3                                                            
CONECT   22    1   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₂N₆O₂

Average Mass

364.4940 Da

Monoisotopic Mass

364.25867 Da

IUPAC Name

4-carbamimidamidobutyl (3R)-1-amino-3-pentyl-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

Traditional Name

4-carbamimidamidobutyl (3R)-1-amino-3-pentyl-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidine-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H]1N=C(N)N2CCCC2=C1C(=O)OCCCCNC(N)=N

InChI Identifier

InChI=1S/C18H32N6O2/c1-2-3-4-8-13-15(14-9-7-11-24(14)18(21)23-13)16(25)26-12-6-5-10-22-17(19)20/h13H,2-12H2,1H3,(H2,21,23)(H4,19,20,22)/t13-/m1/s1

InChI Key

VKQSKJXXPPHWRG-CYBMUJFWSA-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
Ptilocaulis spiculifer	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrimidines

Sub Class

Not Available

Direct Parent

Pyrrolopyrimidines

Alternative Parents

Substituents

Pyrrolopyrimidine
Hydropyrimidine
1,2,3,4-tetrahydropyrimidine
Pyrrolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Guanidine
Carboxylic acid ester
Carboxylic acid derivative
Carboximidamide
Monocarboxylic acid or derivatives
Azacycle
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Imine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.49	ALOGPS
logP	1.31	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	12	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	113.59 m³·mol⁻¹	ChemAxon
Polarizability	42.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

35516855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122177649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sch 575948 (NP0061014)

MOL for NP0061014 (Sch 575948)

3D MOL for NP0061014 (Sch 575948)

3D SDF for NP0061014 (Sch 575948)

3D-SDF for NP0061014 (Sch 575948)

PDB for NP0061014 (Sch 575948)

3D PDB for NP0061014 (Sch 575948)

SMILES for NP0061014 (Sch 575948)

INCHI for NP0061014 (Sch 575948)

Structure for NP0061014 (Sch 575948)

3D Structure for NP0061014 (Sch 575948)