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CAS 327164-11-4 Uridine, 5′-O-(5-amino-5-deoxy-β-D-ribofuranosyl)-5′-C-[(2S,5S,6S)-5-carboxy-6-[[(3S)-3-[[(3S)-5-[(6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-3-methyl-1,5-dioxopentyl]oxy]-14-methyl-1-oxopentadecyl]oxy]hexahydro-1,4-dimethyl-3-oxo-1H-1,4-diazepin-2-yl]-, (5’S)- molecular structure lightbox
CAS RN: 327164-11-4

Uridine, 5′-O-(5-amino-5-deoxy-β-D-ribofuranosyl)-5′-C-[(2S,5S,6S)-5-carboxy-6-[[(3S)-3-[[(3S)-5-[(6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-3-methyl-1,5-dioxopentyl]oxy]-14-methyl-1-oxopentadecyl]oxy]hexahydro-1,4-dimethyl-3-oxo-1H-1,4-diazepin-2-yl]-, (5’S)-

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  • Product code: starshine_CAS327164-11-4
  • Purity/Analytical Methods: >99.0%
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327164-11-4 / (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[(3S)-14-methyl-3-[(3S)-3-methyl-5-oxo-5-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxypentadecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid

Standard CAS: 327164-11-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
327164-11-4
Multi CAS
Yes
Molecular Formula
C53H87N5O22
Molecular Weight
1146.300000
Exact Mass
1145.584269
InChI
InChI=1S/C53H87N5O22/c1-27(2)18-16-14-12-10-11-13-15-17-19-30(75-34(60)22-28(3)23-35(61)78-52-47(73-9)46(72-8)43(71-7)29(4)74-52)24-36(62)76-32-26-56(5)38(48(67)57(6)37(32)50(68)69)44(80-51-42(66)39(63)31(25-54)77-51)45-40(64)41(65)49(79-45)58-21-20-33(59)55-53(58)70/h20-21,27-32,37-47,49,51-52,63-66H,10-19,22-26,54H2,1-9H3,(H,68,69)(H,55,59,70)/t28-,29-,30-,31+,32-,37-,38-,39+,40-,41+,42+,43-,44-,45-,46+,47+,49+,51-,52-/m0/s1
InChIKey
IDKBSYZJTHLMLI-IUKJTPATSA-N

Computed Properties

Structural Parameters

Heavy atom count
80
Aromatic heavy atom count
6
Fraction Csp3
0.83
Rotatable bonds
30
H-bond acceptors
24
H-bond donors
7
Molar refractivity
279.06
TPSA
366.16

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.16
XLogP3
-0.5
Consensus LogP
-0.32
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.46
Class (SILICOS-IT)
Insoluble

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)
-9.93

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
10

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