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CAS 136041-38-8 3′-O-Azidomethyl dT molecular structure lightbox
CAS RN: 136041-38-8

3′-O-Azidomethyl dT

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250905 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS136041-38-8
  • Purity/Analytical Methods: >99.0%
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136041-38-8 / 1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

Standard CAS: 136041-38-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136041-38-8
Multi CAS
No
Molecular Formula
C11H15N5O5
Molecular Weight
297.270000
Exact Mass
297.107319
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OCN=[N+]=[N-]
InChI
InChI=1S/C11H15N5O5/c1-6-3-16(11(19)14-10(6)18)9-2-7(8(4-17)21-9)20-5-13-15-12/h3,7-9,17H,2,4-5H2,1H3,(H,14,18,19)/t7-,8+,9+/m0/s1
InChIKey
DFFIDJGOWPMNJQ-DJLDLDEBSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
70.56
TPSA
142.31

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.18
XLogP3
0.2
Consensus LogP
-0.07
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-4.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4

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