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CAS 387877-45-4 MBC-11 trisodium salt molecular structure lightbox
CAS RN: 387877-45-4

MBC-11 trisodium salt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251020 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS387877-45-4
  • Purity/Analytical Methods: >99.0%
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387877-45-4 / trisodium;[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(1-hydroxy-1-phosphonatoethyl)phosphinate

Standard CAS: 387877-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
387877-45-4
Multi CAS
Yes
Molecular Formula
C11H17N3NA3O14P3
Molecular Weight
577.150000
Exact Mass
576.961646
InChI
InChI=1S/C11H20N3O14P3.3Na/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17;;;/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21);;;/q;3*+1/p-3/t5-,7-,8+,9-,11?;;;/m1.../s1
InChIKey
UBUXPYGNRUBKPD-XVIIANRVSA-K

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
5
Molar refractivity
91.53
TPSA
289.91

LogP / Solubility

WLOGP
-13.28
MLOGP
-11.64
XLogP3
-13.28
Consensus LogP
-12.73
Log S (ESOL)
5.34
Class (ESOL)
Highly soluble
Log S (Ali)
5.29
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
6.65
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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