CAS 71997-32-5|3′-deoxy-ATP|cordycepin triphosphate sodium|({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium|Cordyc...

Molecular Formula

C₁₀H₁₆N₅NaO₁₂P₃

Molecular Mass

514.171393

Exact Mass

513.99060015

InChI

InChI=1S/C10H16N5O12P3.Na/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19;/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);

InChIKey

MBTNWZIUBSWCNT-UHFFFAOYSA-N

Canonic Smiles

OC1CC(OC1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O.[Na]

Isomeric Smiles

c1nc(c2c(n1)n(cn2)C1C(CC(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N.[Na]

JChem

Acid pKa

0.8953028

H Acceptors

H Donor

LogD (pH = 5.5)

-9.13951

LogD (pH = 7.4)

-9.779501

Log P

-5.3072786

Molar Refractivity

94.7172

Polarizability

37.90987

Polar Surface Area

258.9

Rotatable Bonds

Lipinski's Rule of Five

false

Academic Data

Commercial Catalog

Synonyms

3′-deoxy-ATPCordycepin 5′-triphosphate sodium salt3′-dATP3′-Deoxyadenosine 5′-triphosphate

IUPAC Traditional name

cordycepin triphosphate sodium

IUPAC name

({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium

PubChem SID

CAS Number

MDL Number

PubChem CID

Personal Protective Equipment

Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

German water hazard class

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Risk Statements

20/22-36/37/38-40

GHS Hazard statements

H302-H315-H319-H332-H335-H351

Storage Temperature

-20°C

Safety Statements

22-26-36-45

GHS Signal Word

Warning

European Hazard Symbols

Harmful (Xn)

GHS Precautionary statements

P261-P281-P305+P351+P338

Product Information

Purity

~97%

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Sigma Aldrich

C9137

Biochem/physiol Actions
Cordycepin 5′-triphosphate is incorporated into nucleic acid by poly(A) polymerase. Because it lacks a 3′-hydroxyl group chain production it can be used for 3′-end labeling of RNA.

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