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

C21H33N2O11PS3 — CID 165157528

IUPACS-[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
SMILES[2H]C([2H])(OP(=O)(OCCSC(=O)C(C)C)OCOSC(=O)C(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
InChIInChI=1S/C21H33N2O11PS3/c1-12(2)17(26)37-9-8-30-35(29,32-11-33-38-18(27)13(3)4)31-10-14-16(25)21(5,28)19(34-14)23-7-6-15(24)22-20(23)36/h6-7,12-14,16,19,25,28H,8-11H2,1-5H3,(H,22,24,36)/t14-,16+,19-,21?,35?/m1/s1/i10D2
InChIKeyDKPLDCCLHIYUCZ-VHQFQPKTSA-N
MW618.69 g/mol
LogP2.79
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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate

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 (PubChem CID 165157528) has the molecular formula C21H33N2O11PS3 and a molecular weight of 618.69 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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate.

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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate
PubChem CID165157528
Molecular FormulaC21H33N2O11PS3
Molecular Weight618.69 g/mol
Exact Mass618.11
IUPAC NameS-[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
SMILES[2H]C([2H])(OP(=O)(OCCSC(=O)C(C)C)OCOSC(=O)C(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O
InChIInChI=1S/C21H33N2O11PS3/c1-12(2)17(26)37-9-8-30-35(29,32-11-33-38-18(27)13(3)4)31-10-14-16(25)21(5,28)19(34-14)23-7-6-15(24)22-20(23)36/h6-7,12-14,16,19,25,28H,8-11H2,1-5H3,(H,22,24,36)/t14-,16+,19-,21?,35?/m1/s1/i10D2
InChIKeyDKPLDCCLHIYUCZ-VHQFQPKTSA-N
XLogP2.79
TPSA175.61 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,3-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3,3-dimethylbutanethioate
CID 122449911
[(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
[(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
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
[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
[[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
methyl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
CID 158046361
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
propan-2-yl 2-[[[dideuterio-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-phenoxyphosphinothioyl]amino]propanoate
CID 56947769
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297

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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate?
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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate (CID 165157528) is 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.
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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate?
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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate is [2H]C([2H])(OP(=O)(OCCSC(=O)C(C)C)OCOSC(=O)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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate?
The InChIKey is DKPLDCCLHIYUCZ-VHQFQPKTSA-N. The full InChI is InChI=1S/C21H33N2O11PS3/c1-12(2)17(26)37-9-8-30-35(29,32-11-33-38-18(27)13(3)4)31-10-14-16(25)21(5,28)19(34-14)23-7-6-15(24)22-20(23)36/h6-7,12-14,16,19,25,28H,8-11H2,1-5H3,(H,22,24,36)/t14-,16+,19-,21?,35?/m1/s1/i10D2.
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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate?
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 has a molecular weight of 618.69 g/mol, XLogP of 2.79, 14 rotatable bonds, 3 hydrogen bond donors, and 15 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-methylpropanoylsulfanyloxymethoxy)phosphoryl]oxyethyl] 2-methylpropanethioate is sourced from PubChem (CID 165157528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).