S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C22H28N3O10PS — CID 146511162

IUPACS-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)C(=O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H28N3O10PS/c1-22(2,3)21(30)37-10-9-32-36(31,35-13-7-5-4-6-8-13)33-11-14-16(26)17(27)20(34-14)25-12-24-15(18(23)28)19(25)29/h4-8,12,14,16,20,26,29H,9-11H2,1-3H3,(H2,23,28)/t14-,16-,20-,36?/m1/s1
InChIKeyBEVWFCPJMKXOLY-PABFGSMFSA-N
MW557.52 g/mol
LogP2.04
Rot. Bonds11

About S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 146511162) has the molecular formula C22H28N3O10PS and a molecular weight of 557.52 g/mol. Its IUPAC name is S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID146511162
Molecular FormulaC22H28N3O10PS
Molecular Weight557.52 g/mol
Exact Mass557.12
IUPAC NameS-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)C(=O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H28N3O10PS/c1-22(2,3)21(30)37-10-9-32-36(31,35-13-7-5-4-6-8-13)33-11-14-16(26)17(27)20(34-14)25-12-24-15(18(23)28)19(25)29/h4-8,12,14,16,20,26,29H,9-11H2,1-3H3,(H2,23,28)/t14-,16-,20-,36?/m1/s1
InChIKeyBEVWFCPJMKXOLY-PABFGSMFSA-N
XLogP2.04
TPSA189.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 160870222
S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 163971468
1-O-benzyl 4-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate;S-[2-[[(2R,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate;dipropan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(4-cyano-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 160817138
S-[2-[[(2R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 126554865
S-[2-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 5274663
S-[2-[[4-(3-carbamoylpyridin-1-ium-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 126525400
S-[2-[[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 23518361
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 123718178
S-[2-[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 143329886
S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 89321655
S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 16727864
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl diphenyl phosphate
CID 137279641

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 146511162) is S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2O)C(=O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is BEVWFCPJMKXOLY-PABFGSMFSA-N. The full InChI is InChI=1S/C22H28N3O10PS/c1-22(2,3)21(30)37-10-9-32-36(31,35-13-7-5-4-6-8-13)33-11-14-16(26)17(27)20(34-14)25-12-24-15(18(23)28)19(25)29/h4-8,12,14,16,20,26,29H,9-11H2,1-3H3,(H2,23,28)/t14-,16-,20-,36?/m1/s1.
What are the key properties of S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 557.52 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3-hydroxy-4-oxooxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 146511162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).