CAS 9007-49-2|NUCLEIC ACID, NA SALT (YEAST)|{5-amino-2-[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl}oxy(5-amino-3-hydroxyoxolan-2-yl)methoxyphosphinic acid|...

General Information

Structure

Molecular Formula

C₁₅H₃₁N₃O₁₃P₂

Molecular Mass

523.366462

Exact Mass

523.13321133

Charge

InChI

InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24)

InChIKey

AWBASQCACWFTGD-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1O)N)O)N)O)N

Isomeric Smiles

NC1CC(O)C(COP(=O)(O)OC2CC(N)OC2COP(=O)(O)OC2CC(N)OC2CO)O1

Calculated Properties

JChem

Acid pKa

1.555073

H Acceptors

H Donor

LogD (pH = 5.5)

-7.4890537

LogD (pH = 7.4)

-5.8081613

Log P

-5.411521

Molar Refractivity

104.5109

Polarizability

44.981384

Polar Surface Area

257.73

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{5-amino-2-[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl}oxy(5-amino-3-hydroxyoxolan-2-yl)methoxyphosphinic acid

Synonyms

NUCLEIC ACID, NA SALT (YEAST)

IUPAC name

[(5-amino-2-{[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}oxolan-3-yl)oxy][(5-amino-3-hydroxyoxolan-2-yl)methoxy]phosphinic acid

Names and Identifiers

Registration numbers

CAS Number

9007-49-2

PubChem CID

44135672

PubChem SID

162096979

Registration numbers

Properties

Safety Information

MSDS Link