NP-MRD: Showing NP-Card for 2096A/B (NP0003588)

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Record Information

Version

2.0

Created at

2020-12-09 00:47:51 UTC

Updated at

2021-07-15 16:46:49 UTC

NP-MRD ID

NP0003588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2096A/B

Provided By

NPAtlas

Description

2096A/B is found in Streptomyces. Based on a literature review very few articles have been published on 3-hydroxy-4a-(4-hydroxy-2-imino-2,5-dihydro-1H-imidazol-5-yl)-2,6,8-trimethyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

 37 39  0  0  0  0            999 V2000
   -0.7155    4.4858   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    3.0945   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    2.1742   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9297   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.0803    0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.6411    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.3355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -2.1206    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.8740   -0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -3.3100   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.0404   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.4953   -2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.3024   -0.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2858    0.1652    0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4393   -0.5721   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.6418    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.6154    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.7357    1.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.5560    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.3428    2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.1687   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    2.5571   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    3.3344   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    4.6729   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    4.9344   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    5.0200   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.4109    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.4031    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    1.7578    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8000    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.5227   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.6551   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.1974    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.3285    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -3.6264    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.5181    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.7605   -2.2719 H   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  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22  2  1  0  0  0  0
 13  4  1  0  0  0  0
 19 14  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 14 33  1  1  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.7155    4.4858   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    3.0945   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    2.1742   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9297   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.0803    0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.6411    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.3355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -2.1206    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.8740   -0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -3.3100   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.0404   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.4953   -2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.3024   -0.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2858    0.1652    0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4393   -0.5721   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.6418    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.6154    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.7357    1.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.5560    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.3428    2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.1687   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    2.5571   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    3.3344   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    4.6729   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    4.9344   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    5.0200   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.4109    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.4031    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    1.7578    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8000    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.5227   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.6551   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.1974    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.3285    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -3.6264    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.5181    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.7605   -2.2719 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 13 11  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 13  4  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  1
 17 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  1  0
M  END


  Mrv1652306242117483D          

 37 39  0  0  0  0            999 V2000
   -0.7155    4.4858   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    3.0945   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    2.1742   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9297   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.0803    0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.6411    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.3355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -2.1206    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.8740   -0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -3.3100   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.0404   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.4953   -2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.3024   -0.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2858    0.1652    0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4393   -0.5721   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.6418    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.6154    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.7357    1.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.5560    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.3428    2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.1687   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    2.5571   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    3.3344   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    4.6729   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    4.9344   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    5.0200   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.4109    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.4031    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    1.7578    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8000    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.5227   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.6551   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.1974    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.3285    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -3.6264    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.5181    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.7605   -2.2719 H   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  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22  2  1  0  0  0  0
 13  4  1  0  0  0  0
 19 14  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 14 33  1  1  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C1=N[C@]([H])(C(=O)N1[H])[C@]12N([H])C(=O)N(N=C1N(C(=O)N(C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N8O4/c1-17-6-11(7(21)18(2)10(17)23,15-9(22)19(3)16-6)4-5(20)14-8(12)13-4/h4H,1-3H3,(H,15,22)(H3,12,13,14,20)/t4-,11+/m1/s1

> <INCHI_KEY>
PZTLBIWVZALOAC-UHFFFAOYSA-N

> <FORMULA>
C11H14N8O4

> <MOLECULAR_WEIGHT>
322.285

> <EXACT_MASS>
322.113800963

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.1569136145281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS)-4a-[(4S)-2-amino-5-oxo-4,5-dihydro-1H-imidazol-4-yl]-2,6,8-trimethyl-2H,3H,4H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.7472566203333333

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.949226133957993

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.950296169646673

> <JCHEM_PKA_STRONGEST_BASIC>
5.416354748989628

> <JCHEM_POLAR_SURFACE_AREA>
152.79999999999998

> <JCHEM_REFRACTIVITY>
73.2045

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS)-4a-[(4S)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-2,6,8-trimethyl-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.7155    4.4858   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    3.0945   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    2.1742   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9297   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.0803    0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.6411    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.3355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -2.1206    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.8740   -0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -3.3100   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.0404   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.4953   -2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.3024   -0.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2858    0.1652    0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4393   -0.5721   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.6418    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.6154    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.7357    1.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.5560    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.3428    2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.1687   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    2.5571   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    3.3344   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    4.6729   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    4.9344   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    5.0200   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.4109    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.4031    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    1.7578    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8000    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.5227   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.6551   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.1974    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.3285    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -3.6264    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.5181    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.7605   -2.2719 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 13 11  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 13  4  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  1
 17 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.716   4.486  -0.965  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.395   3.095  -0.968  0.00  0.00           N+0
HETATM    3  N   UNK     0      -1.190   2.174  -0.306  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.981   0.930  -0.226  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.935   0.080   0.491  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.905   0.641   1.395  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.927  -1.335   0.308  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.717  -2.121   0.883  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.954  -1.874  -0.589  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.934  -3.310  -0.789  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.011  -1.040  -1.283  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.505  -1.495  -2.320  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.262   0.302  -0.692  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.286   0.165   0.469  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.439  -0.572  -0.025  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.610  -1.642   0.649  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.653  -2.615   0.431  0.00  0.00           N+0
HETATM   18  N   UNK     0       1.676  -1.736   1.702  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.864  -0.556   1.626  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.021  -0.343   2.511  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.968   1.169  -1.597  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.738   2.557  -1.634  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.539   3.334  -2.261  0.00  0.00           O+0
HETATM   24  H   UNK     0      -1.827   4.673  -0.985  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.358   4.934  -0.028  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.220   5.020  -1.805  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.954   0.411   1.117  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.688   0.403   2.464  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.810   1.758   1.328  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.340  -3.800   0.119  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.664  -3.523  -1.614  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.088  -3.655  -1.042  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.648   1.197   0.736  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.631  -2.329   0.316  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.370  -3.626   0.395  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.576  -2.518   2.422  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.695   0.761  -2.272  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   27   28   29                                             
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   30   31   32                                             
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21    4                                             
CONECT   14   13   15   19   33                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   34   35                                                  
CONECT   18   16   19   36                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19                                                            
CONECT   21   13   22   37                                                  
CONECT   22   21   23    2                                                  
CONECT   23   22                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   14                                                            
CONECT   34   17                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   21                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

RDKit          3D

37 39  0  0  0  0  0  0  0  0999 V2000
   -0.7155    4.4858   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    3.0945   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899    2.1742   -0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.9297   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353    0.0803    0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.6411    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.3355    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -2.1206    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.8740   -0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -3.3100   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113   -1.0404   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.4953   -2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    0.3024   -0.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2858    0.1652    0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4393   -0.5721   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.6418    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -2.6154    0.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.7357    1.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.5560    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -0.3428    2.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    1.1687   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    2.5571   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    3.3344   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    4.6729   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    4.9344   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    5.0200   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    0.4109    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.4031    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    1.7578    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8000    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -3.5227   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -3.6551   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477    1.1974    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.3285    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -3.6264    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.5181    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.7605   -2.2719 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 13 11  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 22  2  1  0
 13  4  1  0
 19 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  1
 17 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄N₈O₄

Average Mass

322.2850 Da

Monoisotopic Mass

322.11380 Da

IUPAC Name

(4aS)-4a-[(4S)-2-amino-5-oxo-4,5-dihydro-1H-imidazol-4-yl]-2,6,8-trimethyl-2H,3H,4H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione

Traditional Name

(4aS)-4a-[(4S)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-2,6,8-trimethyl-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione

CAS Registry Number

Not Available

SMILES

CN1N=C2N(C)C(=O)N(C)C(=O)C2(NC1=O)C1N=C(N)NC1=O

InChI Identifier

InChI=1S/C11H14N8O4/c1-17-6-11(7(21)18(2)10(17)23,15-9(22)19(3)16-6)4-5(20)14-8(12)13-4/h4H,1-3H3,(H,15,22)(H3,12,13,14,20)

InChI Key

PZTLBIWVZALOAC-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, 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
Streptomyces	NPAtlas	11141106

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
N-acyl urea
Pyrimidone
Ureide
1,3-diazinane
Pyrimidine
Triazine
1,2,4-triazine
Dicarboximide
3-imidazoline
Carbonic acid derivative
Carboxylic acid amidrazone
Urea
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidamide
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Imine
Carbonyl group
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	-1.4	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.95	ChemAxon
pKa (Strongest Basic)	5.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.8 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.2 m³·mol⁻¹	ChemAxon
Polarizability	29.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008618

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8120621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9945009

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2096A/B (NP0003588)

MOL for NP0003588 (2096A/B)

3D MOL for NP0003588 (2096A/B)

3D SDF for NP0003588 (2096A/B)

3D-SDF for NP0003588 (2096A/B)

PDB for NP0003588 (2096A/B)

3D PDB for NP0003588 (2096A/B)

SMILES for NP0003588 (2096A/B)

INCHI for NP0003588 (2096A/B)

Structure for NP0003588 (2096A/B)

3D Structure for NP0003588 (2096A/B)