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CAS 1148-63-6 THYMINE, [METHYL-3H] molecular structure lightbox
CAS RN: 1148-63-6

THYMINE, [METHYL-3H]

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260610 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1148-63-6
  • Purity/Analytical Methods: >99.0%
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1148-63-6 / 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(tritiomethyl)pyrimidine-2,4-dione

Thymidine-methyl-T | Tritiated methyl thymidine | 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(tritiomethyl)pyrimidine-2,4-dione

Standard CAS: 1148-63-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1148-63-6
Multi CAS
Yes
Molecular Formula
C10H14N2O5
Molecular Weight
244.240000
Exact Mass
244.098496
SMILES
[3H]CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1T
InChIKey
IQFYYKKMVGJFEH-ZEIUMXODSA-N
Synonyms
Thymidine-methyl-T Tritiated methyl thymidine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(tritiomethyl)pyrimidine-2,4-dione alpha-tritiated thymidine Thymidine-alpha-t

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
57.68
TPSA
104.55

LogP / Solubility

WLOGP
-1.51
MLOGP
-1.33
XLogP3
-1.2
Consensus LogP
-1.35
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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