NP-MRD: Showing NP-Card for 2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid (NP0322734)

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Record Information

Version

2.0

Created at

2022-09-12 01:40:44 UTC

Updated at

2022-09-12 01:40:44 UTC

NP-MRD ID

NP0322734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid

Description

2-{[(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Based on a literature review very few articles have been published on 2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203402D          

 35 37  0  0  0  0            999 V2000
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   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
   -6.4302   -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
   -5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  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
 17 18  1  0  0  0  0
 19 14  1  4  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0186   -4.4130    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697   -3.5376   -0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -2.2767   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -1.9339    0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645   -1.3477   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -1.7030   -2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -0.8170   -3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    0.4429   -3.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275    0.8269   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142   -0.0851   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    0.2914    0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    0.7533   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.8781   -1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    1.1663    1.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1489    2.6362    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    3.1130    2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    4.8565    2.0439 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    5.8484    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    0.3929    1.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -0.2564    1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.1294    2.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -0.2576    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.5196   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.5286   -0.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.2719   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793   -1.0664    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -1.0566    1.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.8719    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -2.6090    1.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -1.8661    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129   -2.7284    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -1.0654   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2136   -1.0966   -1.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.2608   -1.3349 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.6021   -2.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -4.1305    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -4.2046    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -5.4703    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -2.7113   -2.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131   -1.1004   -4.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    1.1110   -4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    1.8135   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    0.1542   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.1554    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    3.2482    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    2.7560    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    2.9755    3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    2.5455    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    6.5702    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    5.1750    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    6.3653    2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -2.1301    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862    1.1716   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -3.7887    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568   -2.3231    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -2.7521   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705    0.9007   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0014   -3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    1.4620   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 34  1  0
 34 35  1  0
 34 32  1  0
 32 33  2  0
 32 30  1  0
 30 31  1  0
 30 28  1  0
 28 29  2  0
 28 26  1  0
 26 27  2  0
 10  5  1  0
 27 22  1  0
 26 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 13 43  1  0
 14 44  1  1
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 23 53  1  0
 35 57  1  0
 35 58  1  0
 35 59  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END


  Mrv1652309122203402D          

 35 37  0  0  0  0            999 V2000
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   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
   -6.4302   -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
   -5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  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
 17 18  1  0  0  0  0
 19 14  1  4  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=CC=C1N=C(O)C(CCSC)N=C(O)C1=CN=C2N(C)C(=O)N(C)C(=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N6O6S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-35-4)18(29)25-13-8-6-5-7-12(13)21(32)34-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
BOEKMUKDDSBLKQ-UHFFFAOYSA-N

> <FORMULA>
C22H24N6O6S

> <MOLECULAR_WEIGHT>
500.53

> <EXACT_MASS>
500.147803691

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64832732785061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid

> <JCHEM_LOGP>
2.522834987333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.704138812784081

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9001055741660897

> <JCHEM_PKA_STRONGEST_BASIC>
0.06382230588001947

> <JCHEM_POLAR_SURFACE_AREA>
157.88000000000002

> <JCHEM_REFRACTIVITY>
130.26609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      -4.001  -2.310   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      -9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Value	Source
2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidate	Generator
2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulphanyl)butanimidate	Generator
2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulphanyl)butanimidic acid	Generator

Chemical Formula

C₂₂H₂₄N₆O₆S

Average Mass

500.5300 Da

Monoisotopic Mass

500.14780 Da

IUPAC Name

2-{[(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid

Traditional Name

2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-N-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1N=C(O)C(CCSC)N=C(O)C1=CN=C2N(C)C(=O)N(C)C(=O)C2=N1

InChI Identifier

InChI=1S/C22H24N6O6S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-35-4)18(29)25-13-8-6-5-7-12(13)21(32)34-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)

InChI Key

BOEKMUKDDSBLKQ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Pyrimidone
Benzenoid
Pyrimidine
Pyrazine
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Methyl ester
Urea
Lactam
Carboxylic acid ester
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur 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	2.52	ChemAxon
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	0.064	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	157.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.27 m³·mol⁻¹	ChemAxon
Polarizability	50.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163064036

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid (NP0322734)

MOL for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

3D MOL for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

3D SDF for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

3D-SDF for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

PDB for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

3D PDB for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

SMILES for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

INCHI for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

Structure for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)

3D Structure for NP0322734 (2-{[(1,3-dimethyl-2,4-dioxopteridin-6-yl)(hydroxy)methylidene]amino}-n-[2-(methoxycarbonyl)phenyl]-4-(methylsulfanyl)butanimidic acid)