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CAS 231957-27-0 N-ACETYL-5′-DMT GUANOSINE molecular structure lightbox
CAS RN: 231957-27-0

N-ACETYL-5′-DMT GUANOSINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS231957-27-0
  • Purity/Analytical Methods: >99.0%
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231957-27-0 / N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide

Standard CAS: 231957-27-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231957-27-0
Multi CAS
No
Molecular Formula
C33H33N5O8
Molecular Weight
627.600000
Exact Mass
627.232913
SMILES
CC(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O)O
InChI
InChI=1S/C33H33N5O8/c1-19(39)35-32-36-29-26(30(42)37-32)34-18-38(29)31-28(41)27(40)25(46-31)17-45-33(20-7-5-4-6-8-20,21-9-13-23(43-2)14-10-21)22-11-15-24(44-3)16-12-22/h4-16,18,25,27-28,31,40-41H,17H2,1-3H3,(H2,35,36,37,39,42)/t25-,27-,28-,31-/m1/s1
InChIKey
OMWQAGMMDYBTSJ-QWOIFIOOSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
27
Fraction Csp3
0.27
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
4
Molar refractivity
166.64
TPSA
170.05

LogP / Solubility

WLOGP
2.72
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.69
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.62

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
7.5

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