CAS 61845-38-3|Thymidylyl(3′→5′)-2′-deoxycytidine ammonium salt|[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-y...

General Information

Structure

Molecular Formula

C₁₉H₂₉N₆O₁₁P

Molecular Mass

548.440921

Exact Mass

548.16319241

Charge

InChI

InChI=1S/C19H26N5O11P.H3N/c1-9-6-24(19(29)22-17(9)27)16-5-11(12(7-25)33-16)35-36(30,31)32-8-13-10(26)4-15(34-13)23-3-2-14(20)21-18(23)28;/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,31)(H2,20,21,28)(H,22,27,29);1H3

InChIKey

MCFFERIRLYGNSD-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1ccc(nc1=O)N)O)n1cc(C)c(=O)[nH]c1=O.N

Isomeric Smiles

Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1ccc(nc1=O)N)O.N

Calculated Properties

JChem

Acid pKa

1.8670322

H Acceptors

H Donor

LogD (pH = 5.5)

-4.5965023

LogD (pH = 7.4)

-4.6202445

Log P

-2.3544734

Molar Refractivity

115.54

Polarizability

46.156303

Polar Surface Area

222.78

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Thymidylyl(3′→5′)-2′-deoxycytidine ammonium salt

IUPAC Traditional name

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphinic acid amine

IUPAC name

{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphinic acid amine

Names and Identifiers

Registration numbers

CAS Number

61845-38-3

PubChem SID

162226034

PubChem CID

71308470

Registration numbers

Properties

Safety Information

German water hazard class