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CAS RN: 3616-08-8
CYTIDINE 3′:5′-CYCLIC MONOPHOSPHATE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3616-08-8
- Purity/Analytical Methods: >99.0%
3616-08-8 / 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
Basic Information
CAS
3616-08-8
Multi CAS
Yes
Molecular Formula
C9H12N3O7P
Molecular Weight
305.180000
Exact Mass
305.041287
InChI
InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
InChIKey
WCPTXJJVVDAEMW-XVFCMESISA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
9
H-bond donors
3
Molar refractivity
63.48
TPSA
146.13
LogP / Solubility
WLOGP
-1.4
MLOGP
-1.22
XLogP3
-3.3
Consensus LogP
-1.97
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.6
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)
-5.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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