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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:49:26 UTC

Update Date

2021-09-26 23:13:18 UTC

HMDB ID

HMDB0257135

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Regadenoson

Description

1-{6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboximidic acid belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 1-{6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Regadenoson is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Regadenoson 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


  Mrv1652309112119492D          

 28 31  0  0  0  0            999 V2000
    5.1693   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   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    0.6979    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    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END

HMDB0257135
     RDKit          3D
Regadenoson
 46 49  0  0  0  0  0  0  0  0999 V2000
    8.0498    1.1758    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735    1.2665    0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    0.1237    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -0.9993    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    0.1620   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    1.2717   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.8423   -0.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.4662   -0.5492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -1.2347   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.3451   -1.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -3.1208   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -4.3005   -2.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.7421   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -3.2598   -1.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.4624   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -1.4364   -0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.4026    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -0.3118    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.9923    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.3509    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817    1.1539    2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.8530    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    2.0356    2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.9511    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.1870   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.6048   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.8441   -0.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.8937   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    2.1539    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866    0.4302    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    0.9121   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    2.1920    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.2858   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.2982   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -5.2022   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -2.6620   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -0.6636    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    1.2571   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154    0.7155    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    2.3994    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130    0.8973    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.8327    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.5181    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    1.1378    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    0.4647   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -1.9183    0.0613 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
  8 28  1  0
 28  5  2  0
 27  9  1  0
 26 13  1  0
 24 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  6 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END


  Mrv1652309112119492D          

 28 31  0  0  0  0            999 V2000
    5.1693   -1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   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    0.6979    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    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257135

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)

> <INCHI_KEY>
LZPZPHGJDAGEJZ-UHFFFAOYSA-N

> <FORMULA>
C15H18N8O5

> <MOLECULAR_WEIGHT>
390.36

> <EXACT_MASS>
390.140015712

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.609715581490434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.2520429833333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.140545532394121

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370096132675897

> <JCHEM_PKA_STRONGEST_BASIC>
1.6656268921490711

> <JCHEM_POLAR_SURFACE_AREA>
186.45999999999998

> <JCHEM_REFRACTIVITY>
95.47839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl}-N-methylpyrazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257135
     RDKit          3D
Regadenoson
 46 49  0  0  0  0  0  0  0  0999 V2000
    8.0498    1.1758    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735    1.2665    0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    0.1237    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -0.9993    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    0.1620   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    1.2717   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.8423   -0.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.4662   -0.5492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -1.2347   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.3451   -1.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -3.1208   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -4.3005   -2.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.7421   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -3.2598   -1.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.4624   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -1.4364   -0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.4026    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -0.3118    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.9923    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.3509    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817    1.1539    2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.8530    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    2.0356    2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.9511    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.1870   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.6048   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.8441   -0.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.8937   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    2.1539    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866    0.4302    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    0.9121   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    2.1920    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.2858   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.2982   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -5.2022   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -2.6620   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -0.6636    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    1.2571   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154    0.7155    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    2.3994    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130    0.8973    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.8327    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.5181    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    1.1378    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    0.4647   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -1.9183    0.0613 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
  8 28  1  0
 28  5  2  0
 27  9  1  0
 26 13  1  0
 24 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  6 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
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       9.649  -3.524   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       9.023  -2.117   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.491  -1.956   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.586  -3.202   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.359  -0.229   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.198   1.303   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       6.605   1.929   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.293  -4.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0257135
HETATM    1  C1  UNL     1       8.050   1.176   0.849  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.674   1.266   0.442  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.857   0.124   0.368  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.344  -0.999   0.665  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.458   0.162  -0.039  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.698   1.272  -0.409  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.436   0.842  -0.712  1.00  0.00           N  
HETATM    8  N3  UNL     1       2.376  -0.466  -0.549  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.189  -1.235  -0.784  1.00  0.00           C  
HETATM   10  N4  UNL     1       1.299  -2.345  -1.536  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.242  -3.121  -1.803  1.00  0.00           C  
HETATM   12  N5  UNL     1       0.290  -4.300  -2.587  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.999  -2.742  -1.272  1.00  0.00           C  
HETATM   14  N6  UNL     1      -2.223  -3.260  -1.331  1.00  0.00           N  
HETATM   15  C8  UNL     1      -3.037  -2.462  -0.623  1.00  0.00           C  
HETATM   16  N7  UNL     1      -2.335  -1.436  -0.111  1.00  0.00           N  
HETATM   17  C9  UNL     1      -2.925  -0.403   0.701  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.263  -0.312   0.425  1.00  0.00           O  
HETATM   19  C10 UNL     1      -4.615   0.992   0.218  1.00  0.00           C  
HETATM   20  C11 UNL     1      -5.959   1.351   0.808  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.982   1.154   2.189  1.00  0.00           O  
HETATM   22  C12 UNL     1      -3.501   1.853   0.778  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.670   2.036   2.147  1.00  0.00           O  
HETATM   24  C13 UNL     1      -2.311   0.951   0.479  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.961   1.187  -0.843  1.00  0.00           O  
HETATM   26  C14 UNL     1      -1.074  -1.605  -0.510  1.00  0.00           C  
HETATM   27  N8  UNL     1      -0.000  -0.844  -0.256  1.00  0.00           N  
HETATM   28  C15 UNL     1       3.578  -0.894  -0.146  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.405   2.154   1.260  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.187   0.430   1.635  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.707   0.912  -0.004  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.281   2.192   0.199  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.051   2.286  -0.447  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.176  -4.298  -3.606  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.449  -5.202  -2.096  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.104  -2.662  -0.509  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.803  -0.664   1.776  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.681   1.257  -0.874  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.715   0.716   0.301  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.240   2.399   0.583  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.913   0.897   2.452  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.419   2.833   0.265  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.048   1.518   2.690  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.478   1.138   1.189  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.299   0.465  -1.435  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.809  -1.918   0.061  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32
CONECT    3    4    4    5
CONECT    5    6   28   28
CONECT    6    7    7   33
CONECT    7    8
CONECT    8    9   28
CONECT    9   10   10   27
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   34   35
CONECT   13   14   26
CONECT   14   15   15
CONECT   15   16   36
CONECT   16   17   26
CONECT   17   18   24   37
CONECT   18   19
CONECT   19   20   22   38
CONECT   20   21   39   40
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   44
CONECT   25   45
CONECT   26   27   27
CONECT   28   46
END

HMDB0257135
     RDKit          3D
Regadenoson
 46 49  0  0  0  0  0  0  0  0999 V2000
    8.0498    1.1758    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735    1.2665    0.4416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    0.1237    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -0.9993    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    0.1620   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980    1.2717   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    0.8423   -0.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762   -0.4662   -0.5492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -1.2347   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.3451   -1.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -3.1208   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903   -4.3005   -2.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.7421   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235   -3.2598   -1.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.4624   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -1.4364   -0.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.4026    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -0.3118    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147    0.9923    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588    1.3509    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9817    1.1539    2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    1.8530    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702    2.0356    2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.9511    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.1870   -0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -1.6048   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.8441   -0.2564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -0.8937   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    2.1539    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1866    0.4302    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    0.9121   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    2.1920    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.2858   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764   -4.2982   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -5.2022   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -2.6620   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032   -0.6636    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    1.2571   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7154    0.7155    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401    2.3994    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130    0.8973    2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.8327    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.5181    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    1.1378    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    0.4647   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -1.9183    0.0613 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  2  0
  8 28  1  0
 28  5  2  0
 27  9  1  0
 26 13  1  0
 24 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  6 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-{6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboximidate	Generator
Lexiscan	MeSH

Chemical Formula

C₁₅H₁₈N₈O₅

Average Molecular Weight

390.36

Monoisotopic Molecular Weight

390.140015712

IUPAC Name

1-{6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-N-methyl-1H-pyrazole-4-carboxamide

Traditional Name

1-{6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl}-N-methylpyrazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1

InChI Identifier

InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)

InChI Key

LZPZPHGJDAGEJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Pyrazole-4-carboxamide
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Vinylogous amide
Pyrazole
Azole
Oxolane
Imidazole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organic oxide
Amine
Alcohol
Primary alcohol
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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)

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	-0.89	ALOGPS
logP	-2.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.48 m³·mol⁻¹	ChemAxon
Polarizability	38.61 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]+	184.555	30932474
DeepCCS	[M-H]-	182.197	30932474
DeepCCS	[M-2H]-	216.169	30932474
DeepCCS	[M+Na]+	191.397	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Regadenoson	CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1	4263.8	Standard polar	33892256
Regadenoson	CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1	2650.6	Standard non polar	33892256
Regadenoson	CNC(=O)C1=CN(N=C1)C1=NC2=C(N=CN2C2OC(CO)C(O)C2O)C(N)=N1	3927.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Regadenoson,4TMS,isomer #1	CNC(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	3873.6	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #1	CNC(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	3627.5	Standard non polar	33892256
Regadenoson,4TMS,isomer #1	CNC(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	5061.7	Standard polar	33892256
Regadenoson,4TMS,isomer #10	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	3736.7	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #10	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	3902.8	Standard non polar	33892256
Regadenoson,4TMS,isomer #10	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	5065.1	Standard polar	33892256
Regadenoson,4TMS,isomer #11	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3742.3	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #11	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3926.0	Standard non polar	33892256
Regadenoson,4TMS,isomer #11	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	5100.1	Standard polar	33892256
Regadenoson,4TMS,isomer #2	CN(C(=O)C1=CN(C2=NC(N)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3769.9	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #2	CN(C(=O)C1=CN(C2=NC(N)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3549.6	Standard non polar	33892256
Regadenoson,4TMS,isomer #2	CN(C(=O)C1=CN(C2=NC(N)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	5268.9	Standard polar	33892256
Regadenoson,4TMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	3792.0	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	3718.8	Standard non polar	33892256
Regadenoson,4TMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	5222.7	Standard polar	33892256
Regadenoson,4TMS,isomer #4	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1	3854.0	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #4	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1	3860.7	Standard non polar	33892256
Regadenoson,4TMS,isomer #4	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1	5026.2	Standard polar	33892256
Regadenoson,4TMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3790.6	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3738.5	Standard non polar	33892256
Regadenoson,4TMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	5248.1	Standard polar	33892256
Regadenoson,4TMS,isomer #6	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1	3842.1	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #6	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1	3878.4	Standard non polar	33892256
Regadenoson,4TMS,isomer #6	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1	5053.1	Standard polar	33892256
Regadenoson,4TMS,isomer #7	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O)C3=N2)N=C1)[Si](C)(C)C	3746.6	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #7	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O)C3=N2)N=C1)[Si](C)(C)C	3983.4	Standard non polar	33892256
Regadenoson,4TMS,isomer #7	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O)C3=N2)N=C1)[Si](C)(C)C	5128.5	Standard polar	33892256
Regadenoson,4TMS,isomer #8	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3788.3	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #8	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3676.5	Standard non polar	33892256
Regadenoson,4TMS,isomer #8	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	5136.1	Standard polar	33892256
Regadenoson,4TMS,isomer #9	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	3847.5	Semi standard non polar	33892256
Regadenoson,4TMS,isomer #9	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	3815.8	Standard non polar	33892256
Regadenoson,4TMS,isomer #9	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	4939.5	Standard polar	33892256
Regadenoson,5TMS,isomer #1	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3768.1	Semi standard non polar	33892256
Regadenoson,5TMS,isomer #1	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3576.0	Standard non polar	33892256
Regadenoson,5TMS,isomer #1	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	4752.1	Standard polar	33892256
Regadenoson,5TMS,isomer #2	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	3832.3	Semi standard non polar	33892256
Regadenoson,5TMS,isomer #2	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	3698.4	Standard non polar	33892256
Regadenoson,5TMS,isomer #2	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1	4546.6	Standard polar	33892256
Regadenoson,5TMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	3736.1	Semi standard non polar	33892256
Regadenoson,5TMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	3788.2	Standard non polar	33892256
Regadenoson,5TMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C	4695.4	Standard polar	33892256
Regadenoson,5TMS,isomer #4	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3728.5	Semi standard non polar	33892256
Regadenoson,5TMS,isomer #4	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3815.1	Standard non polar	33892256
Regadenoson,5TMS,isomer #4	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	4719.7	Standard polar	33892256
Regadenoson,5TMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3735.0	Semi standard non polar	33892256
Regadenoson,5TMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3759.8	Standard non polar	33892256
Regadenoson,5TMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	4619.4	Standard polar	33892256
Regadenoson,6TMS,isomer #1	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3747.7	Semi standard non polar	33892256
Regadenoson,6TMS,isomer #1	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	3645.0	Standard non polar	33892256
Regadenoson,6TMS,isomer #1	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C)[Si](C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3=N2)N=C1)[Si](C)(C)C	4313.1	Standard polar	33892256
Regadenoson,4TBDMS,isomer #1	CNC(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	4532.0	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #1	CNC(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	4352.6	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #1	CNC(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	5073.6	Standard polar	33892256
Regadenoson,4TBDMS,isomer #10	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4403.9	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #10	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4557.1	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #10	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	5026.9	Standard polar	33892256
Regadenoson,4TBDMS,isomer #11	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4405.8	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #11	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4580.6	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #11	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	5052.8	Standard polar	33892256
Regadenoson,4TBDMS,isomer #2	CN(C(=O)C1=CN(C2=NC(N)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4409.0	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #2	CN(C(=O)C1=CN(C2=NC(N)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4206.6	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #2	CN(C(=O)C1=CN(C2=NC(N)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	5277.1	Standard polar	33892256
Regadenoson,4TBDMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4451.2	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4412.9	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #3	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	5192.1	Standard polar	33892256
Regadenoson,4TBDMS,isomer #4	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1	4484.4	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #4	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1	4544.7	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #4	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3=N2)N=C1	4984.1	Standard polar	33892256
Regadenoson,4TBDMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4441.5	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4436.2	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #5	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	5212.5	Standard polar	33892256
Regadenoson,4TBDMS,isomer #6	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	4471.8	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #6	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	4563.8	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #6	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	5004.4	Standard polar	33892256
Regadenoson,4TBDMS,isomer #7	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4416.7	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #7	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4612.3	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #7	CN(C(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO[Si](C)(C)C(C)(C)C)C(O)C4O)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	5078.3	Standard polar	33892256
Regadenoson,4TBDMS,isomer #8	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4435.9	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #8	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	4379.5	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #8	CN(C(=O)C1=CN(C2=NC(N[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1)[Si](C)(C)C(C)(C)C	5130.3	Standard polar	33892256
Regadenoson,4TBDMS,isomer #9	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	4472.3	Semi standard non polar	33892256
Regadenoson,4TBDMS,isomer #9	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	4503.1	Standard non polar	33892256
Regadenoson,4TBDMS,isomer #9	CNC(=O)C1=CN(C2=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3N=CN(C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3=N2)N=C1	4923.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9018000000-dc95987d5fbc94797579	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Regadenoson GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

13454800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22451303

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 Regadenoson (HMDB0257135)

MOL for HMDB0257135 (Regadenoson)

3D MOL for HMDB0257135 (Regadenoson)

3D SDF for HMDB0257135 (Regadenoson)

3D-SDF for HMDB0257135 (Regadenoson)

PDB for HMDB0257135 (Regadenoson)

3D PDB for HMDB0257135 (Regadenoson)

SMILES for HMDB0257135 (Regadenoson)

INCHI for HMDB0257135 (Regadenoson)

Structure for HMDB0257135 (Regadenoson)

3D Structure for HMDB0257135 (Regadenoson)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra