CAS 82857-75-8|1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE|5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione|5-{[3...

General Information

Structure

Molecular Formula

C₂₁H₂₂N₂O₅

Molecular Mass

382.40978

Exact Mass

382.15287181

Charge

InChI

InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)

InChIKey

CSXNPJKDZKLDET-UHFFFAOYSA-N

Canonic Smiles

OCCOCn1cc(Cc2cccc(c2)OCc2ccccc2)c(=O)[nH]c1=O

Isomeric Smiles

OCCOCn1c(=O)[nH]c(=O)c(c1)Cc1cccc(c1)OCc1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

2.28

LogD (pH = 5.5)

2.28

Log P

2.28

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.95

Polar Surface Area

88.10

Polarizability

40.10

Molar Refractivity

103.14

LOG S

-3.66

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE5-(m-benzyloxybenzyl)-1-(2'-hydroxyethoxymethyl)uracilBBAU5-benzyloxybenzylacyclouridine5-Bbau5-(benzyloxybenzyl)acyclouridine

IUPAC name

5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

IUPAC Traditional name

5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione

Names and Identifiers

Registration numbers

PubChem CID

134111

PubChem SID

99443344160967960135668197

CHEBI ID

CHEBI:39579