CAS 159964-43-9|{2-[({hydroxy[2-({[hydroxy({2-[({hydroxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxola...

General Information

Structure

Molecular Formula

C₄₀H₅₄N₈NaO₂₉P₄

Molecular Mass

1257.777774

Exact Mass

1257.18448355

Charge

InChI

InChI=1S/C40H54N8O29P4.Na/c1-17-9-45(37(54)41-33(17)50)29-5-21(25(13-49)70-29)75-79(61,62)68-15-27-23(7-31(72-27)47-11-19(3)35(52)43-39(47)56)77-81(65,66)69-16-28-24(8-32(73-28)48-12-20(4)36(53)44-40(48)57)76-80(63,64)67-14-26-22(74-78(58,59)60)6-30(71-26)46-10-18(2)34(51)42-38(46)55;/h9-12,21-32,49H,5-8,13-16H2,1-4H3,(H,61,62)(H,63,64)(H,65,66)(H,41,50,54)(H,42,51,55)(H,43,52,56)(H,44,53,57)(H2,58,59,60);

InChIKey

AMHOPISQGQVUMQ-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O.[Na]

Isomeric Smiles

Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)C)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)C)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)C)OP(=O)(O)O.[Na]

Calculated Properties

JChem

Acid pKa

0.9103063

H Acceptors

H Donor

LogD (pH = 5.5)

-11.807195

LogD (pH = 7.4)

-13.058652

Log P

-2.2808652

Molar Refractivity

253.8026

Polarizability

102.7232

Polar Surface Area

488.83

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{2-[({hydroxy[2-({[hydroxy({2-[({hydroxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl}oxy)phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl}oxyphosphonic acid sodium

Synonyms

d(pT)2Oligothymidylic acid d(pT)4 sodium salt

IUPAC name

{[2-({[hydroxy({[2-({[hydroxy({[2-({[hydroxy({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy}phosphonic acid sodium

Names and Identifiers

Registration numbers

PubChem CID

71308382

PubChem SID

162225334

CAS Number

159964-43-9

Registration numbers

Properties

Safety Information

Personal Protective Equipment