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CAS 3590-36-1 Cytidine, 5-methyl-, 5′-(dihydrogen phosphate) (8CI) molecular structure lightbox
CAS RN: 3590-36-1

Cytidine, 5-methyl-, 5′-(dihydrogen phosphate) (8CI)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250503 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3590-36-1
  • Purity/Analytical Methods: >99.0%
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3590-36-1 / [(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Standard CAS: 3590-36-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3590-36-1
Multi CAS
Yes
Molecular Formula
C10H16N3O8P
Molecular Weight
337.220000
Exact Mass
337.067501
InChI
InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
InChIKey
NJQONZSFUKNYOY-JXOAFFINSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
71.57
TPSA
177.36

LogP / Solubility

WLOGP
-2.14
MLOGP
-1.86
XLogP3
-3.7
Consensus LogP
-2.57
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.78
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
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)
-6.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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