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CAS 100898-62-2 5′-O-(Dimethoxytrityl)-N-isobutyryl-2′-deoxycytidine molecular structure lightbox
CAS RN: 100898-62-2

5′-O-(Dimethoxytrityl)-N-isobutyryl-2′-deoxycytidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260524 25g Out of stock 15 business days Inquiry
  • Product code: LINO929669
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100898-62-2 / N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide

CTK8F6945 | DTXSID50447502 | RefChem:334827

Standard CAS: 100898-62-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100898-62-2
Multi CAS
Yes
Molecular Formula
C34H37N3O7
Molecular Weight
599.700000
Exact Mass
599.263151
SMILES
CCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O
InChI
InChI=1S/C34H37N3O7/c1-4-8-31(39)35-30-19-20-37(33(40)36-30)32-21-28(38)29(44-32)22-43-34(23-9-6-5-7-10-23,24-11-15-26(41-2)16-12-24)25-13-17-27(42-3)18-14-25/h5-7,9-20,28-29,32,38H,4,8,21-22H2,1-3H3,(H,35,36,39,40)/t28-,29+,32+/m0/s1
InChIKey
JAHWXECJHMFQQG-NPLMNSEMSA-N
Synonyms
CTK8F6945 DTXSID50447502 RefChem:334827 DTXCID50398323 5'-O-[Bis(4-methoxyphenyl)(phenyl)methyl]-N-butanoyl-2'-deoxycytidine

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
24
Fraction Csp3
0.32
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
2
Molar refractivity
164.83
TPSA
121.14

LogP / Solubility

WLOGP
4.66
MLOGP
4.15
XLogP3
4.4
Consensus LogP
4.4
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-7.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (97.4%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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