Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:39:11 UTC

Update Date

2021-09-26 22:52:16 UTC

HMDB ID

HMDB0244497

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)

Description

ACMC-20msvu belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on ACMC-20msvu. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate) 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


  Mrv1652309102123392D          

 27 29  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3927   -2.5715    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  26   1  27  -1
M  END

HMDB0244497
     RDKit          3D
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.6811    0.9338   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    0.1064   -0.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.2536   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -1.9472    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.4138    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.0113    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    0.6805    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.8965    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.0314    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.5814    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    1.1285    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.6694    0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    1.4975   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    0.6556    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.2200   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358   -0.5702   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.8900    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781   -1.6136    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.4486    1.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.3140    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.7199    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.7469   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.0619   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -1.0796    0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -2.1540   -0.4527 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9952   -3.1808   -1.1439 N   0  0  0  0  0  2  0  0  0  0  0  0
    4.3989    0.6818   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.9541   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.0183   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.4814   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.6877   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -2.9957    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.0372    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.5790    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -0.2038    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    1.4157    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    1.9102   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.4448   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.4999   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -0.9170   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -0.7206    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.4388   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.0208   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.1613   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    1.7330   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  2  0
  6 27  2  0
 27  2  1  0
 23 11  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
M  CHG  2  25   1  26  -1
M  END


  Mrv1652309102123392D          

 27 29  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3927   -2.5715    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_ID>
HMDB0244497

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=CCC(=C1)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N6O5/c1-21-5-2-3-10(8-21)15(24)26-9-12-11(19-20-17)7-14(27-12)22-6-4-13(23)18-16(22)25/h2,4-6,8,11-12,14H,3,7,9H2,1H3,(H,18,23,25)

> <INCHI_KEY>
FQUIMJFYHVMINU-UHFFFAOYSA-N

> <FORMULA>
C16H18N6O5

> <MOLECULAR_WEIGHT>
374.357

> <EXACT_MASS>
374.133867704

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52225130812148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-azido-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-1,4-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.7030923683333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.033910888684535

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705855927879291

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2474075188842622

> <JCHEM_POLAR_SURFACE_AREA>
117.61000000000001

> <JCHEM_REFRACTIVITY>
92.1707

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-azido-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-4H-pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244497
     RDKit          3D
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.6811    0.9338   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    0.1064   -0.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.2536   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -1.9472    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.4138    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.0113    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    0.6805    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.8965    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.0314    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.5814    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    1.1285    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.6694    0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    1.4975   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    0.6556    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.2200   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358   -0.5702   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.8900    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781   -1.6136    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.4486    1.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.3140    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.7199    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.7469   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.0619   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -1.0796    0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -2.1540   -0.4527 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9952   -3.1808   -1.1439 N   0  0  0  0  0  2  0  0  0  0  0  0
    4.3989    0.6818   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.9541   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.0183   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.4814   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.6877   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -2.9957    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.0372    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.5790    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -0.2038    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    1.4157    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    1.9102   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.4448   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.4999   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -0.9170   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -0.7206    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.4388   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.0208   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.1613   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    1.7330   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  2  0
  6 27  2  0
 27  2  1  0
 23 11  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
M  CHG  2  25   1  26  -1
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       4.044  -2.739   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       5.189  -3.770   0.000  0.00  0.00           N+1
HETATM   27  N   UNK     0       6.333  -4.800   0.000  0.00  0.00           N-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   13   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0244497
HETATM    1  C1  UNL     1       6.681   0.934  -1.026  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.650   0.106  -0.409  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.837  -1.254  -0.105  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.880  -1.947   0.447  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.566  -1.414   0.797  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.416   0.011   0.462  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.142   0.680   0.759  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.008   1.897   0.475  1.00  0.00           O  
HETATM    9  O2  UNL     1       1.086   0.031   1.336  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.153   0.581   1.653  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.881   1.128   0.445  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.098   1.669   0.751  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.961   1.498  -0.293  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.077   0.656   0.155  1.00  0.00           N  
HETATM   15  C10 UNL     1      -4.990   0.220  -0.761  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.036  -0.570  -0.335  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.118  -0.890   1.000  1.00  0.00           C  
HETATM   18  O4  UNL     1      -7.078  -1.614   1.381  1.00  0.00           O  
HETATM   19  N3  UNL     1      -5.209  -0.449   1.874  1.00  0.00           N  
HETATM   20  C13 UNL     1      -4.208   0.314   1.434  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.359   0.720   2.282  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.265   0.747  -1.386  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.140   0.062  -0.596  1.00  0.00           C  
HETATM   24  N4  UNL     1      -1.711  -1.080   0.072  1.00  0.00           N  
HETATM   25  N5  UNL     1      -1.942  -2.154  -0.453  1.00  0.00           N1+
HETATM   26  N6  UNL     1      -1.995  -3.181  -1.144  1.00  0.00           N1-
HETATM   27  C16 UNL     1       4.399   0.682  -0.094  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.558   1.954  -0.600  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.444   1.018  -2.106  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.655   0.481  -0.827  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.807  -1.688  -0.352  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.088  -2.996   0.657  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.794  -2.037   0.276  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.435  -1.579   1.897  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.772  -0.204   2.133  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.094   1.416   2.387  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.269   1.910  -0.046  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.424   2.445  -0.632  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.878   0.500  -1.794  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.763  -0.917  -1.063  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.319  -0.721   2.871  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.736   1.439  -2.100  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.897   0.021  -1.904  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.282  -0.161  -1.227  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.210   1.733  -0.312  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   27   27
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   35   36
CONECT   11   12   23   37
CONECT   12   13
CONECT   13   14   22   38
CONECT   14   15   20
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   19
CONECT   19   20   41
CONECT   20   21   21
CONECT   22   23   42   43
CONECT   23   24   44
CONECT   24   25   25
CONECT   25   26   26
CONECT   27   45
END

HMDB0244497
     RDKit          3D
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.6811    0.9338   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    0.1064   -0.4086 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374   -1.2536   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -1.9472    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.4138    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    0.0113    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    0.6805    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.8965    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.0314    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.5814    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    1.1285    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.6694    0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    1.4975   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    0.6556    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.2200   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358   -0.5702   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1184   -0.8900    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0781   -1.6136    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -0.4486    1.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.3140    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.7199    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.7469   -1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399    0.0619   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -1.0796    0.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -2.1540   -0.4527 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9952   -3.1808   -1.1439 N   0  0  0  0  0  2  0  0  0  0  0  0
    4.3989    0.6818   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    1.9541   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.0183   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.4814   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.6877   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875   -2.9957    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -2.0372    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.5790    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -0.2038    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    1.4157    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    1.9102   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.4448   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    0.4999   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -0.9170   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193   -0.7206    2.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.4388   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.0208   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -0.1613   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    1.7330   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  2  0
  6 27  2  0
 27  2  1  0
 23 11  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
M  CHG  2  25   1  26  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylic acid)	Generator

Chemical Formula

C₁₆H₁₈N₆O₅

Average Molecular Weight

374.357

Monoisotopic Molecular Weight

374.133867704

IUPAC Name

[3-azido-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-1,4-dihydropyridine-3-carboxylate

Traditional Name

[3-azido-5-(2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-4H-pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CN1C=CCC(=C1)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C16H18N6O5/c1-21-5-2-3-10(8-21)15(24)26-9-12-11(19-20-17)7-14(27-12)22-6-4-13(23)18-16(22)25/h2,4-6,8,11-12,14H,3,7,9H2,1H3,(H,18,23,25)

InChI Key

FQUIMJFYHVMINU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Alpha-amino acid amide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.05	ALOGPS
logP	0.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.17 m³·mol⁻¹	ChemAxon
Polarizability	36.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.563	30932474
DeepCCS	[M-H]-	186.667	30932474
DeepCCS	[M-2H]-	222.087	30932474
DeepCCS	[M+Na]+	198.378	30932474
AllCCS	[M+H]+	186.1	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)	CN1C=CCC(=C1)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=CC(=O)NC1=O	4421.6	Standard polar	33892256
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)	CN1C=CCC(=C1)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=CC(=O)NC1=O	2971.4	Standard non polar	33892256
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate)	CN1C=CCC(=C1)C(=O)OCC1OC(CC1N=[N+]=[N-])N1C=CC(=O)NC1=O	3375.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate),1TMS,isomer #1	CN1C=CCC(C(=O)OCC2OC(N3C=CC(=O)N([Si](C)(C)C)C3=O)CC2N=[N+]=[N-])=C1	3376.2	Semi standard non polar	33892256
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate),1TMS,isomer #1	CN1C=CCC(C(=O)OCC2OC(N3C=CC(=O)N([Si](C)(C)C)C3=O)CC2N=[N+]=[N-])=C1	3104.5	Standard non polar	33892256
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate),1TMS,isomer #1	CN1C=CCC(C(=O)OCC2OC(N3C=CC(=O)N([Si](C)(C)C)C3=O)CC2N=[N+]=[N-])=C1	4837.6	Standard polar	33892256
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate),1TBDMS,isomer #1	CN1C=CCC(C(=O)OCC2OC(N3C=CC(=O)N([Si](C)(C)C(C)(C)C)C3=O)CC2N=[N+]=[N-])=C1	3558.2	Semi standard non polar	33892256
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate),1TBDMS,isomer #1	CN1C=CCC(C(=O)OCC2OC(N3C=CC(=O)N([Si](C)(C)C(C)(C)C)C3=O)CC2N=[N+]=[N-])=C1	3314.1	Standard non polar	33892256
3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate),1TBDMS,isomer #1	CN1C=CCC(C(=O)OCC2OC(N3C=CC(=O)N([Si](C)(C)C(C)(C)C)C3=O)CC2N=[N+]=[N-])=C1	4889.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-9321000000-c6d7cec5fd2675645213	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

109332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122627

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 3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate) (HMDB0244497)

MOL for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

3D MOL for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

3D SDF for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

3D-SDF for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

PDB for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

3D PDB for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

SMILES for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

INCHI for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

Structure for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

3D Structure for HMDB0244497 (3'-Azido-2',3'-dideoxyuridine 5'-(1,4-dihydro-1-methyl-3-pyridinecarboxylate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra