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CAS 104375-88-4 5′-O-(DIMETHOXYTRITYL)-5-IODO-2′-DEOXYURIDINE molecular structure lightbox
CAS RN: 104375-88-4

5′-O-(DIMETHOXYTRITYL)-5-IODO-2′-DEOXYURIDINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250803 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS104375-88-4
  • Purity/Analytical Methods: >99.0%
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104375-88-4 / 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione

SCHEMBL17123679 | 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione | 5'-O-DMTr-5-Iodo-2'-deoxyuridine

Standard CAS: 104375-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104375-88-4
Multi CAS
Yes
Molecular Formula
C30H29IN2O7
Molecular Weight
656.500000
Exact Mass
656.101950
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=C(C(=O)NC5=O)I)O
InChI
InChI=1S/C30H29IN2O7/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)39-18-26-25(34)16-27(40-26)33-17-24(31)28(35)32-29(33)36/h3-15,17,25-27,34H,16,18H2,1-2H3,(H,32,35,36)/t25-,26+,27+/m0/s1
InChIKey
RLDUYGSOCGOJTP-OYUWMTPXSA-N
Synonyms
SCHEMBL17123679 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-5-iodo-1,2,3,4-tetrahydropyrimidine-2,4-dione 5'-O-DMTr-5-Iodo-2'-deoxyuridine

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
156.84
TPSA
112.01

LogP / Solubility

WLOGP
3.82
MLOGP
3.41
XLogP3
3.6
Consensus LogP
3.61
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.02

Drug-likeness / Medicinal Chemistry

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

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