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

C22H30N3O10PS — CID 163971468

IUPACS-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1OC[C@](O)(n2cnc(C(N)=O)c2O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H30N3O10PS/c1-21(2,3)20(29)37-10-9-33-36(31,35-14-7-5-4-6-8-14)34-11-15-17(26)22(30,12-32-15)25-13-24-16(18(23)27)19(25)28/h4-8,13,15,17,26,28,30H,9-12H2,1-3H3,(H2,23,27)/t15-,17-,22-,36?/m1/s1
InChIKeySQIQEXBXLUQOBC-CBNDEMJGSA-N
MW559.53 g/mol
LogP1.62
Rot. Bonds11

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

S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 163971468) has the molecular formula C22H30N3O10PS and a molecular weight of 559.53 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID163971468
Molecular FormulaC22H30N3O10PS
Molecular Weight559.53 g/mol
Exact Mass559.14
IUPAC NameS-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1OC[C@](O)(n2cnc(C(N)=O)c2O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H30N3O10PS/c1-21(2,3)20(29)37-10-9-33-36(31,35-14-7-5-4-6-8-14)34-11-15-17(26)22(30,12-32-15)25-13-24-16(18(23)27)19(25)28/h4-8,13,15,17,26,28,30H,9-12H2,1-3H3,(H2,23,27)/t15-,17-,22-,36?/m1/s1
InChIKeySQIQEXBXLUQOBC-CBNDEMJGSA-N
XLogP1.62
TPSA192.66 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 51.62
H-Bond Donors ≤ 54
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'}

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Related Compounds

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
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-[[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
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-[[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-[[(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-[[5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 11679069
[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031381
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-[[(2R,3R,4R)-5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 46872255
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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of 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) is S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(OC[C@H]1OC[C@](O)(n2cnc(C(N)=O)c2O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is SQIQEXBXLUQOBC-CBNDEMJGSA-N. The full InChI is InChI=1S/C22H30N3O10PS/c1-21(2,3)20(29)37-10-9-33-36(31,35-14-7-5-4-6-8-14)34-11-15-17(26)22(30,12-32-15)25-13-24-16(18(23)27)19(25)28/h4-8,13,15,17,26,28,30H,9-12H2,1-3H3,(H2,23,27)/t15-,17-,22-,36?/m1/s1.
What are the key properties of S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 559.53 g/mol, XLogP of 1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3R,4R)-4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 163971468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).