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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:27:28 UTC

Update Date

2021-09-26 22:57:09 UTC

HMDB ID

HMDB0247452

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Nitro-cGMP

Description

8-Nitro-cGMP belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Based on a literature review a significant number of articles have been published on 8-Nitro-cGMP. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-nitro-cgmp is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Nitro-cGMP is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112102272D          

 26 29  0  0  0  0            999 V2000
   -1.7962   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -4.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -4.8439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -5.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -4.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -5.5723    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END

HMDB0247452
     RDKit          3D
8-Nitro-cGMP
 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.0746   -3.0413   -1.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -1.6760   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.2107   -0.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.0788   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.9573   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    2.1557    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    2.0568    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1344    0.4311 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0587    4.3005    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    3.0599    0.4805 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1429    0.8037   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    0.2024   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.9164   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.1819   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.8499   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.9904   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.4138    0.5442 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4961   -0.0186    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385   -1.6698   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.8238    1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.2158    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.0110    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.3514    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    0.4644   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    1.2436   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -0.8452   -0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -3.7606   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -3.3637   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.8160   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.8718   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.8283   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.1646   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -2.5321    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.1993    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    0.6054    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -1.8539    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -1.1498   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26  2  1  0
 11  4  1  0
 22 12  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 19 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 26 37  1  0
M  CHG  2   8   1  10  -1
M  END

  Mrv1652309112102272D          

 26 29  0  0  0  0            999 V2000
   -1.7962   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -4.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -4.8439    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -5.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -4.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -5.5723    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END
> <DATABASE_ID>
HMDB0247452

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=C(N2C2OC3COP(O)(=O)OC3C2O)[N+]([O-])=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H,21,22)(H3,11,13,14,18)

> <INCHI_KEY>
XRKODJJSPSPDGM-UHFFFAOYSA-N

> <FORMULA>
C10H11N6O9P

> <MOLECULAR_WEIGHT>
390.205

> <EXACT_MASS>
390.032512956

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.5735009104142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-{2,7-dihydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-8-nitro-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.3090122416666667

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.001633791277703

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8327235996285665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7307415069308387

> <JCHEM_POLAR_SURFACE_AREA>
213.65999999999997

> <JCHEM_REFRACTIVITY>
77.50879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-{2,7-dihydroxy-2-oxo-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-8-nitro-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247452
     RDKit          3D
8-Nitro-cGMP
 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.0746   -3.0413   -1.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -1.6760   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.2107   -0.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.0788   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.9573   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    2.1557    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    2.0568    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1344    0.4311 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0587    4.3005    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    3.0599    0.4805 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1429    0.8037   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    0.2024   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.9164   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.1819   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.8499   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.9904   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.4138    0.5442 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4961   -0.0186    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385   -1.6698   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.8238    1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.2158    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.0110    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.3514    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    0.4644   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    1.2436   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -0.8452   -0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -3.7606   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -3.3637   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.8160   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.8718   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.8283   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.1646   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -2.5321    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.1993    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    0.6054    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -1.8539    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -1.1498   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26  2  1  0
 11  4  1  0
 22 12  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 19 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 26 37  1  0
M  CHG  2   8   1  10  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.353  -7.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208  -6.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -6.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.161  -5.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.208  -4.489   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0      -3.483  -2.637   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.483   0.031   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       1.701  -5.259   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.424  -8.011   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -1.568  -9.042   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -0.354  -9.990   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.033  -8.566   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.291 -10.402   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13                                                            
CONECT   16    9   17                                                       
CONECT   17   16    7   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    4                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23    1                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0247452
HETATM    1  N1  UNL     1      -4.075  -3.041  -1.084  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.796  -1.676  -0.772  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.550  -1.211  -0.611  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.292   0.079  -0.317  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.346   0.957  -0.176  1.00  0.00           C  
HETATM    6  N3  UNL     1      -2.816   2.156   0.111  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.466   2.057   0.154  1.00  0.00           C  
HETATM    8  N4  UNL     1      -0.606   3.134   0.431  1.00  0.00           N1+
HETATM    9  O1  UNL     1      -1.059   4.300   0.664  1.00  0.00           O  
HETATM   10  O2  UNL     1       0.761   3.060   0.480  1.00  0.00           O1-
HETATM   11  N5  UNL     1      -1.143   0.804  -0.104  1.00  0.00           N  
HETATM   12  C5  UNL     1       0.139   0.202  -0.174  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.052   0.916  -0.983  1.00  0.00           O  
HETATM   14  C6  UNL     1       2.233   0.182  -0.739  1.00  0.00           C  
HETATM   15  C7  UNL     1       3.442   0.850  -1.332  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.468   0.990  -0.379  1.00  0.00           O  
HETATM   17  P1  UNL     1       4.649  -0.414   0.544  1.00  0.00           P  
HETATM   18  O5  UNL     1       5.496  -0.019   1.758  1.00  0.00           O  
HETATM   19  O6  UNL     1       5.339  -1.670  -0.318  1.00  0.00           O  
HETATM   20  O7  UNL     1       3.116  -0.824   1.163  1.00  0.00           O  
HETATM   21  C8  UNL     1       2.273   0.216   0.771  1.00  0.00           C  
HETATM   22  C9  UNL     1       0.845  -0.011   1.131  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.727  -1.351   1.562  1.00  0.00           O  
HETATM   24  C10 UNL     1      -4.619   0.464  -0.344  1.00  0.00           C  
HETATM   25  O9  UNL     1      -5.605   1.244  -0.221  1.00  0.00           O  
HETATM   26  N6  UNL     1      -4.844  -0.845  -0.641  1.00  0.00           N  
HETATM   27  H1  UNL     1      -4.024  -3.761  -0.329  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.330  -3.364  -2.040  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.108  -0.816  -0.671  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.130  -0.872  -1.077  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.252   1.828  -1.769  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.838   0.165  -2.125  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.107  -2.532   0.113  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.678   1.199   1.088  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.473   0.605   1.958  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.284  -1.854   0.831  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.837  -1.150  -0.755  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3   26
CONECT    3    4
CONECT    4    5    5   11
CONECT    5    6   24
CONECT    6    7    7
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12
CONECT   12   13   22   29
CONECT   13   14
CONECT   14   15   21   30
CONECT   15   16   31   32
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   33
CONECT   20   21
CONECT   21   22   34
CONECT   22   23   35
CONECT   23   36
CONECT   24   25   25   26
CONECT   26   37
END

HMDB0247452
     RDKit          3D
8-Nitro-cGMP
 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.0746   -3.0413   -1.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -1.6760   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.2107   -0.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.0788   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.9573   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    2.1557    0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    2.0568    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.1344    0.4311 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0587    4.3005    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    3.0599    0.4805 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1429    0.8037   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    0.2024   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.9164   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    0.1819   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.8499   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.9904   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.4138    0.5442 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.4961   -0.0186    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385   -1.6698   -0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162   -0.8238    1.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.2158    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -0.0110    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -1.3514    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    0.4644   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    1.2436   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -0.8452   -0.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -3.7606   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -3.3637   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.8160   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.8718   -1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.8283   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.1646   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -2.5321    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.1993    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    0.6054    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -1.8539    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -1.1498   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 24 26  1  0
 26  2  1  0
 11  4  1  0
 22 12  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
 12 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 19 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 26 37  1  0
M  CHG  2   8   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₁N₆O₉P

Average Molecular Weight

390.205

Monoisotopic Molecular Weight

390.032512956

IUPAC Name

2-amino-9-{2,7-dihydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-8-nitro-6,9-dihydro-1H-purin-6-one

Traditional Name

2-amino-9-{2,7-dihydroxy-2-oxo-tetrahydro-4H-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl}-8-nitro-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=C(N2C2OC3COP(O)(=O)OC3C2O)[N+]([O-])=O)C(=O)N1

InChI Identifier

InChI=1S/C10H11N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H,21,22)(H3,11,13,14,18)

InChI Key

XRKODJJSPSPDGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3',5'-cyclic purine nucleotides. These are purine nucleotides in which the oxygen atoms linked to the C3 and C5 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Cyclic purine nucleotides

Direct Parent

3',5'-cyclic purine nucleotides

Alternative Parents

Substituents

3',5'-cyclic purine ribonucleotide
Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Monosaccharide phosphate
Purinone
Imidazopyrimidine
Purine
Nitroaromatic compound
Aminopyrimidine
Pyrimidone
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Primary aromatic amine
Pyrimidine
Vinylogous amide
Oxolane
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Oxacycle
Azacycle
Organic salt
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary amine
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-1.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.51 m³·mol⁻¹	ChemAxon
Polarizability	31.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.874	30932474
DeepCCS	[M-H]-	171.047	30932474
DeepCCS	[M-2H]-	207.432	30932474
DeepCCS	[M+Na]+	183.44	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Nitro-cGMP	NC1=NC2=C(N=C(N2C2OC3COP(O)(=O)OC3C2O)[N+]([O-])=O)C(=O)N1	3639.2	Standard polar	33892256
8-Nitro-cGMP	NC1=NC2=C(N=C(N2C2OC3COP(O)(=O)OC3C2O)[N+]([O-])=O)C(=O)N1	2906.0	Standard non polar	33892256
8-Nitro-cGMP	NC1=NC2=C(N=C(N2C2OC3COP(O)(=O)OC3C2O)[N+]([O-])=O)C(=O)N1	3699.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Nitro-cGMP,2TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)[NH]C2=O	3317.1	Semi standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)[NH]C2=O	3197.4	Standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)[NH]C2=O	4881.7	Standard polar	33892256
8-Nitro-cGMP,2TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C)C(=O)[NH]1	3313.8	Semi standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C)C(=O)[NH]1	3239.7	Standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C)C(=O)[NH]1	5191.7	Standard polar	33892256
8-Nitro-cGMP,2TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	3334.4	Semi standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	3265.3	Standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	5365.4	Standard polar	33892256
8-Nitro-cGMP,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O)C(=O)[NH]1	3317.5	Semi standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O)C(=O)[NH]1	3275.5	Standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O)C(=O)[NH]1	4987.7	Standard polar	33892256
8-Nitro-cGMP,2TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N)N([Si](C)(C)C)C4=O)C(O)C2O1	3315.7	Semi standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N)N([Si](C)(C)C)C4=O)C(O)C2O1	3304.4	Standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N)N([Si](C)(C)C)C4=O)C(O)C2O1	5193.4	Standard polar	33892256
8-Nitro-cGMP,2TMS,isomer #6	C[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)[NH]1)[Si](C)(C)C	3341.1	Semi standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #6	C[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)[NH]1)[Si](C)(C)C	3384.7	Standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #6	C[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)[NH]1)[Si](C)(C)C	5325.0	Standard polar	33892256
8-Nitro-cGMP,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C	3388.6	Semi standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C	3327.4	Standard non polar	33892256
8-Nitro-cGMP,2TMS,isomer #7	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C	5358.3	Standard polar	33892256
8-Nitro-cGMP,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O[Si](C)(C)C)C(=O)[NH]1	3289.3	Semi standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O[Si](C)(C)C)C(=O)[NH]1	3258.2	Standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O[Si](C)(C)C)C(=O)[NH]1	4573.9	Standard polar	33892256
8-Nitro-cGMP,3TMS,isomer #2	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	3311.9	Semi standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #2	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	3273.4	Standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #2	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	4851.1	Standard polar	33892256
8-Nitro-cGMP,3TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	3312.4	Semi standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	3376.4	Standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4817.5	Standard polar	33892256
8-Nitro-cGMP,3TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3359.0	Semi standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3329.5	Standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4901.2	Standard polar	33892256
8-Nitro-cGMP,3TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)C(O)C2O1	3325.1	Semi standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)C(O)C2O1	3420.7	Standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #5	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C4=O)C(O)C2O1	4614.3	Standard polar	33892256
8-Nitro-cGMP,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O)C(=O)N1[Si](C)(C)C	3360.4	Semi standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O)C(=O)N1[Si](C)(C)C	3362.6	Standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #6	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O)C(=O)N1[Si](C)(C)C	4701.5	Standard polar	33892256
8-Nitro-cGMP,3TMS,isomer #7	C[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3421.6	Semi standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #7	C[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3478.9	Standard non polar	33892256
8-Nitro-cGMP,3TMS,isomer #7	C[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	4990.9	Standard polar	33892256
8-Nitro-cGMP,4TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	3311.3	Semi standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	3400.1	Standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	4230.3	Standard polar	33892256
8-Nitro-cGMP,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3357.6	Semi standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3330.0	Standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C)OC3C2O[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4324.3	Standard polar	33892256
8-Nitro-cGMP,4TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	3393.2	Semi standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	3474.4	Standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #3	C[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4524.9	Standard polar	33892256
8-Nitro-cGMP,4TMS,isomer #4	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)C(O)C2O1	3395.6	Semi standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #4	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)C(O)C2O1	3515.1	Standard non polar	33892256
8-Nitro-cGMP,4TMS,isomer #4	C[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C4=O)C(O)C2O1	4362.7	Standard polar	33892256
8-Nitro-cGMP,5TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	3401.3	Semi standard non polar	33892256
8-Nitro-cGMP,5TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	3458.1	Standard non polar	33892256
8-Nitro-cGMP,5TMS,isomer #1	C[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	4044.0	Standard polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)[NH]C2=O	3711.6	Semi standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)[NH]C2=O	3593.0	Standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)[NH]C2=O	5002.1	Standard polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3714.3	Semi standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3677.4	Standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	5189.4	Standard polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3759.6	Semi standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3686.3	Standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	5338.4	Standard polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O)C(=O)[NH]1	3681.1	Semi standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O)C(=O)[NH]1	3688.1	Standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O)C(=O)[NH]1	5052.6	Standard polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)C(O)C2O1	3715.4	Semi standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)C(O)C2O1	3701.5	Standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N)N([Si](C)(C)C(C)(C)C)C4=O)C(O)C2O1	5209.0	Standard polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3726.8	Semi standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3787.9	Standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	5206.6	Standard polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3768.3	Semi standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3776.7	Standard non polar	33892256
8-Nitro-cGMP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C	5228.5	Standard polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3836.4	Semi standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3839.9	Standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)[NH]1	4731.1	Standard polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3889.4	Semi standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3836.1	Standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	4928.9	Standard polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3843.8	Semi standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3952.6	Standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	4805.7	Standard polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3920.6	Semi standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3949.4	Standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4889.1	Standard polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)C(O)C2O1	3825.9	Semi standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)C(O)C2O1	3978.9	Standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C4=O)C(O)C2O1	4680.6	Standard polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3902.7	Semi standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C	3961.6	Standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C	4767.1	Standard polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3958.3	Semi standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4057.3	Standard non polar	33892256
8-Nitro-cGMP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O)OC3C2O)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4899.1	Standard polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3973.4	Semi standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	4083.4	Standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O[Si](C)(C)C(C)(C)C)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	4387.2	Standard polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4072.0	Semi standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4047.2	Standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=C([N+](=O)[O-])N2C2OC3COP(=O)(O[Si](C)(C)C(C)(C)C)OC3C2O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4474.7	Standard polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4101.3	Semi standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4179.1	Standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C2OP(=O)(O)OCC2OC1N1C([N+](=O)[O-])=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	4557.6	Standard polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C4=O)C(O)C2O1	4075.6	Semi standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C4=O)C(O)C2O1	4210.6	Standard non polar	33892256
8-Nitro-cGMP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP1(=O)OCC2OC(N3C([N+](=O)[O-])=NC4=C3N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C4=O)C(O)C2O1	4472.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (Non-derivatized) - 70eV, Positive	splash10-0hti-0901000000-d66c8946d341ee6dee8c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Nitro-cGMP GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10028728

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11854256

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8-Nitro-cGMP (HMDB0247452)

MOL for HMDB0247452 (8-Nitro-cGMP)

3D MOL for HMDB0247452 (8-Nitro-cGMP)

3D SDF for HMDB0247452 (8-Nitro-cGMP)

3D-SDF for HMDB0247452 (8-Nitro-cGMP)

PDB for HMDB0247452 (8-Nitro-cGMP)

3D PDB for HMDB0247452 (8-Nitro-cGMP)

SMILES for HMDB0247452 (8-Nitro-cGMP)

INCHI for HMDB0247452 (8-Nitro-cGMP)

Structure for HMDB0247452 (8-Nitro-cGMP)

3D Structure for HMDB0247452 (8-Nitro-cGMP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra