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CAS 1187621-03-9 3′-O-Azidomethyl-N-Bz dC molecular structure lightbox
CAS RN: 1187621-03-9

3′-O-Azidomethyl-N-Bz dC

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250815 1g In stock Shanghai Inquiry
Batchno.20250501 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1187621-03-9
  • Purity/Analytical Methods: >99.0%
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1187621-03-9 / N-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N4-Benzoyl-3'-O-(azidomethyl)-2'-deoxycytidine | 3'-O-Azidomethy1-N-BzdC | SCHEMBL29776897

Standard CAS: 1187621-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187621-03-9
Multi CAS
No
Molecular Formula
C17H18N6O5
Molecular Weight
386.400000
Exact Mass
386.133868
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)OCN=[N+]=[N-]
InChI
InChI=1S/C17H18N6O5/c18-22-19-10-27-12-8-15(28-13(12)9-24)23-7-6-14(21-17(23)26)20-16(25)11-4-2-1-3-5-11/h1-7,12-13,15,24H,8-10H2,(H,20,21,25,26)/t12-,13+,15+/m0/s1
InChIKey
VSQVHGAMADNOHT-GZBFAFLISA-N
Synonyms
N4-Benzoyl-3'-O-(azidomethyl)-2'-deoxycytidine 3'-O-Azidomethy1-N-BzdC SCHEMBL29776897 VSQVHGAMADNOHT-GZBFAFLISA-N N-(1-((2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
97.39
TPSA
151.44

LogP / Solubility

WLOGP
1.43
MLOGP
1.28
XLogP3
1.7
Consensus LogP
1.47
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

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

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