EM-1745|[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonano...

General Information

Structure

Molecular Formula

C₃₇H₅₁N₅O₇

Molecular Mass

677.83014

Exact Mass

677.378849

Charge

InChI

InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25-,26-,27+,28+,31+,32-,33-,36-,37+/m1/s1

InChIKey

CKSDYJASHNGOOS-YNUFDGECSA-N

Canonic Smiles

O=C(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)CCCCCCCC[C@@H]1C[C@@H]2[C@]([C@@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O

Isomeric Smiles

C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCCCCCCCC(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc3c1ncnc3N)[C@H]2O

Calculated Properties

JChem

Acid pKa

10.323853

H Acceptors

H Donor

LogD (pH = 5.5)

4.7744546

LogD (pH = 7.4)

4.917568

Log P

4.920289

Molar Refractivity

182.5531

Polarizability

71.70518

Polar Surface Area

186.07

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

4.29

LOG S

-5.08

Solubility (Water)

5.59e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate

Synonyms

EM-1745

IUPAC Traditional name

[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate

Names and Identifiers

Registration numbers

PubChem CID

46936352

PubChem SID

46508185160965522

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available