2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate|{[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxol...

General Information

Structure

Molecular Formula

C₁₉H₂₅N₈O₉P

Molecular Mass

540.423761

Exact Mass

540.14821105

Charge

InChI

InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12+,14-,15+/m1/s1

InChIKey

LYWWDKIADIGKTH-NJTCAMEISA-N

Canonic Smiles

OC[C@H]1O[C@@H](C[C@@H]1O[P@@](=O)(OC[C@@H]1O[C@H](C[C@H]1O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N

Isomeric Smiles

Nc1nc(=O)n(cc1)[C@@H]1C[C@H](O[P@](=O)(O)OC[C@@H]2O[C@H](C[C@H]2O)n2cnc3c2ncnc3N)[C@@H](CO)O1

Calculated Properties

JChem

Acid pKa

1.9029751

H Acceptors

H Donor

LogD (pH = 5.5)

-4.7268662

LogD (pH = 7.4)

-4.6912584

Log P

-4.8048162

Molar Refractivity

121.8129

Polarizability

47.987377

Polar Surface Area

242.99

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-2.26

LOG S

-2.35

Solubility (Water)

2.42e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate

IUPAC name

{[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid

IUPAC Traditional name

[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid

Names and Identifiers

Registration numbers

PubChem SID

16096575446508944

PubChem CID

46936428

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available