S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C29H47N6O7PS2 — CID 145444433

IUPACS-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESC=C[C@@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)C[C@H](C)[C@H](n2cnc3c(N(C)C)nc(N)nc32)O1
InChIInChI=1S/C29H47N6O7PS2/c1-11-29(16-19(2)23(42-29)35-18-31-20-21(34(9)10)32-26(30)33-22(20)35)17-41-43(38,39-12-14-44-24(36)27(3,4)5)40-13-15-45-25(37)28(6,7)8/h11,18-19,23H,1,12-17H2,2-10H3,(H2,30,32,33)/t19-,23+,29-/m0/s1
InChIKeyWCWSDHAZCJIARI-BWGXUDETSA-N
MW686.84 g/mol
LogP5.72
Rot. Bonds14

About S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 145444433) has the molecular formula C29H47N6O7PS2 and a molecular weight of 686.84 g/mol. Its IUPAC name is S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID145444433
Molecular FormulaC29H47N6O7PS2
Molecular Weight686.84 g/mol
Exact Mass686.27
IUPAC NameS-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESC=C[C@@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)C[C@H](C)[C@H](n2cnc3c(N(C)C)nc(N)nc32)O1
InChIInChI=1S/C29H47N6O7PS2/c1-11-29(16-19(2)23(42-29)35-18-31-20-21(34(9)10)32-26(30)33-22(20)35)17-41-43(38,39-12-14-44-24(36)27(3,4)5)40-13-15-45-25(37)28(6,7)8/h11,18-19,23H,1,12-17H2,2-10H3,(H2,30,32,33)/t19-,23+,29-/m0/s1
InChIKeyWCWSDHAZCJIARI-BWGXUDETSA-N
XLogP5.72
TPSA160.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 145444433) is S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is C=C[C@@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)C[C@H](C)[C@H](n2cnc3c(N(C)C)nc(N)nc32)O1.
What is the InChIKey of S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is WCWSDHAZCJIARI-BWGXUDETSA-N. The full InChI is InChI=1S/C29H47N6O7PS2/c1-11-29(16-19(2)23(42-29)35-18-31-20-21(34(9)10)32-26(30)33-22(20)35)17-41-43(38,39-12-14-44-24(36)27(3,4)5)40-13-15-45-25(37)28(6,7)8/h11,18-19,23H,1,12-17H2,2-10H3,(H2,30,32,33)/t19-,23+,29-/m0/s1.
What are the key properties of S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 686.84 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-ethenyl-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 145444433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).