1-((2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4513515

Cas Number: 55612-11-8

PubChem CID: 11755083

Product Number: O133887, Order Now?

Max Phase: Preclinical

Molecular Formula: C29H28N2O5

Molecular Weight: 484.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25-,26-/m1/s1

Standard InChI Key:  FZDHVUVGQXVYOP-TWJOJJKGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513515

   1-(2-deoxy-5-O-trityl-beta-D-threopentofuranosyl)thymine

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.55

Molecular Weight (Monoisotopic): 484.1998

AlogP: 3.50

#Rotatable Bonds: 7

Polar Surface Area: 93.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 0.27

References

1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J..  (2016)  T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time.,  7  (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241]

Source

Source(1):

• Scientific Literature