S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate

C26H43N2O10PS3 — CID 122449911

IUPACS-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
SMILES[2H]C([2H])(OP(=O)(OCCSC(=O)CC(C)(C)C)OCCSC(=O)CC(C)(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
InChIInChI=1S/C26H43N2O10PS3/c1-24(2,3)14-19(30)41-12-10-35-39(34,36-11-13-42-20(31)15-25(4,5)6)37-16-17-21(32)26(7,33)22(38-17)28-9-8-18(29)27-23(28)40/h8-9,17,21-22,32-33H,10-16H2,1-7H3,(H,27,29,40)/t17-,21+,22-,26?/m1/s1/i16D2
InChIKeyMYPSTMBFMICJQW-WDAJYTMSSA-N
MW672.82 g/mol
LogP4.47
Rot. Bonds14

About S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate

S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate (PubChem CID 122449911) has the molecular formula C26H43N2O10PS3 and a molecular weight of 672.82 g/mol. Its IUPAC name is S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate.

Molecular Properties

Compound NameS-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
PubChem CID122449911
Molecular FormulaC26H43N2O10PS3
Molecular Weight672.82 g/mol
Exact Mass672.19
IUPAC NameS-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
SMILES[2H]C([2H])(OP(=O)(OCCSC(=O)CC(C)(C)C)OCCSC(=O)CC(C)(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
InChIInChI=1S/C26H43N2O10PS3/c1-24(2,3)14-19(30)41-12-10-35-39(34,36-11-13-42-20(31)15-25(4,5)6)37-16-17-21(32)26(7,33)22(38-17)28-9-8-18(29)27-23(28)40/h8-9,17,21-22,32-33H,10-16H2,1-7H3,(H,27,29,40)/t17-,21+,22-,26?/m1/s1/i16D2
InChIKeyMYPSTMBFMICJQW-WDAJYTMSSA-N
XLogP4.47
TPSA166.38 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate with MolForge

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Related Compounds

S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(3,3-dimethylbutanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
CID 165157416
S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-(2-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate
CID 165157528
[(2R)-2-aminopentyl] [dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 165157398
(2S)-2-[[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 144807281
[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl] [(2R)-2-[(2,2,2-trifluoroacetyl)amino]octadecyl] hydrogen phosphate
CID 122449918
S-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 118016803
[(2R)-2-acetamido-3-methoxypropyl] [(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 165157488
[[dideuterio-[(2R,3S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177259896
cyclohexyl (2S)-3-[(4-chlorophenoxy)-[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
CID 160736523
[(2S)-2-acetamido-3-tetradecoxypropyl] [(2R,4R,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 122453742
2,2-dimethylpropyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
CID 159104627
[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-3-tetradecoxy-2-[(2,2,2-trifluoroacetyl)amino]propyl] hydrogen phosphate
CID 122449880

Frequently Asked Questions

What is the IUPAC name of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?
The IUPAC name of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate (CID 122449911) is S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate.
What is the SMILES notation for S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?
The canonical SMILES for S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate is [2H]C([2H])(OP(=O)(OCCSC(=O)CC(C)(C)C)OCCSC(=O)CC(C)(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O.
What is the InChIKey of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?
The InChIKey is MYPSTMBFMICJQW-WDAJYTMSSA-N. The full InChI is InChI=1S/C26H43N2O10PS3/c1-24(2,3)14-19(30)41-12-10-35-39(34,36-11-13-42-20(31)15-25(4,5)6)37-16-17-21(32)26(7,33)22(38-17)28-9-8-18(29)27-23(28)40/h8-9,17,21-22,32-33H,10-16H2,1-7H3,(H,27,29,40)/t17-,21+,22-,26?/m1/s1/i16D2.
What are the key properties of S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate?
S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate has a molecular weight of 672.82 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[dideuterio-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-[2-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate is sourced from PubChem (CID 122449911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).