CAS 3130-72-1|{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphory...

General Information

Structure

Molecular Formula

C₃₅H₆₂N₇O₁₇P₃S

Molecular Mass

977.889763

Exact Mass

977.31357445

Charge

InChI

InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28+,29-,30+,34+/m0/s1

InChIKey

DUAFKXOFBZQTQE-IXZVNPRYSA-N

Canonic Smiles

CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O

Isomeric Smiles

CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N

Calculated Properties

JChem

Acid pKa

0.8136794

H Acceptors

H Donor

LogD (pH = 5.5)

-4.908732

LogD (pH = 7.4)

-6.552752

Log P

-1.3844197

Molar Refractivity

227.4459

Polarizability

90.43605

Polar Surface Area

363.63

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.84

LOG S

-2.65

Solubility (Water)

2.21e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Myristoyl-Coa

IUPAC name

{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(tetradecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

IUPAC Traditional name

@myristoyl-coa

Names and Identifiers

Registration numbers

PubChem SID

46507714160965392

PubChem CID

46936319

CAS Number

3130-72-1

Registration numbers

Properties