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6-methyl-uridine

ID: ALA439055

Cas Number: 16710-13-7

PubChem CID: 92887

Max Phase: Preclinical

Molecular Formula: C10H14N2O6

Molecular Weight: 258.23

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: 6-Methyl-Uridine | 6-Methyluridine|16710-13-7|Uridine, 6-methyl-|1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione|6-methyl-uridine|NSC 112513|SCHEMBL42101|CHEMBL439055|AKOS027447341|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Canonical SMILES:  Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H14N2O6/c1-4-2-6(14)11-10(17)12(4)9-8(16)7(15)5(3-13)18-9/h2,5,7-9,13,15-16H,3H2,1H3,(H,11,14,17)/t5-,7-,8-,9-/m1/s1

Standard InChI Key:  SGKGZYGMLGVQHP-ZOQUXTDFSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.4272   -8.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   -9.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417  -10.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8607   -9.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8607   -8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417   -8.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405   -7.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7128  -10.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405  -11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711  -11.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250  -12.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5500  -12.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059  -11.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391  -12.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189  -12.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340  -12.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910  -11.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5745  -10.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  1
  9 10  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 11 14  1  1
  6  7  2  0
 14 15  1  0
  1  2  1  0
 12 16  1  6
  2  8  2  0
 13 17  1  6
  1  6  1  0
  4 18  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

OCI-AML2 (350 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OVCAR-4 (44535 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
COLO 205 (50209 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
T47D (39041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SNB-19 (46794 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHO (4503 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
UL23 Thymidine kinase (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 258.23Molecular Weight (Monoisotopic): 258.0852AlogP: -2.54#Rotatable Bonds: 2
Polar Surface Area: 124.78Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.98CX Basic pKa: CX LogP: -2.21CX LogD: -2.21
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.46Np Likeness Score: 0.66

References

1. Bello AM, Poduch E, Liu Y, Wei L, Crandall I, Wang X, Dyanand C, Kain KC, Pai EF, Kotra LP..  (2008)  Structure-activity relationships of C6-uridine derivatives targeting plasmodia orotidine monophosphate decarboxylase.,  51  (3): [PMID:18189347] [10.1021/jm7010673]
2. Focher F, Lossani A, Verri A, Spadari S, Maioli A, Gambino JJ, Wright GE, Eberle R, Black DH, Medveczky P, Medveczky M, Shugar D..  (2007)  Sensitivity of monkey B virus (Cercopithecine herpesvirus 1) to antiviral drugs: role of thymidine kinase in antiviral activities of substrate analogs and acyclonucleosides.,  51  (6): [PMID:17438061] [10.1128/aac.01284-06]
3. Bello AM, Konforte D, Poduch E, Furlonger C, Wei L, Liu Y, Lewis M, Pai EF, Paige CJ, Kotra LP..  (2009)  Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents.,  52  (6): [PMID:19260677] [10.1021/jm801224t]

Source