S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C24H31FN3O9PS — CID 123373608

IUPACS-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC1C2OC(n3ccc(=O)[nH]c3=O)C(O)C21CF
InChIInChI=1S/C24H31FN3O9PS/c1-23(2,14-29)21(32)39-11-10-35-38(34,26-12-15-6-4-3-5-7-15)37-19-18-24(19,13-25)17(31)20(36-18)28-9-8-16(30)27-22(28)33/h3-9,17-20,29,31H,10-14H2,1-2H3,(H,26,34)(H,27,30,33)
InChIKeyFIJNRHAOSVXPGF-UHFFFAOYSA-N
MW587.56 g/mol
LogP1.34
Rot. Bonds13

About S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 123373608) has the molecular formula C24H31FN3O9PS and a molecular weight of 587.56 g/mol. Its IUPAC name is S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID123373608
Molecular FormulaC24H31FN3O9PS
Molecular Weight587.56 g/mol
Exact Mass587.15
IUPAC NameS-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC1C2OC(n3ccc(=O)[nH]c3=O)C(O)C21CF
InChIInChI=1S/C24H31FN3O9PS/c1-23(2,14-29)21(32)39-11-10-35-38(34,26-12-15-6-4-3-5-7-15)37-19-18-24(19,13-25)17(31)20(36-18)28-9-8-16(30)27-22(28)33/h3-9,17-20,29,31H,10-14H2,1-2H3,(H,26,34)(H,27,30,33)
InChIKeyFIJNRHAOSVXPGF-UHFFFAOYSA-N
XLogP1.34
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[(benzylamino)-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 89148838
S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88943417
S-[2-[(benzylamino)-[[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 163660391
S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
CID 140538819
S-[2-[(benzylamino)-[[(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 90399200
S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
CID 118966243
S-[2-[[(3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 88884526
S-[2-[(benzylamino)-[[(2R,4S)-3,4-dihydroxy-5-(4-methoxy-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 173476051
S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxyoxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 123535428
[(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[(benzylamino)-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate;methane
CID 161422054
S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethylbutanethioate;[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]-oxophosphanium;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione;2-(2,2-dimethylbutanoylsulfanyl)ethoxy-methyl-oxophosphanium;methane
CID 162130470
S-[2-[[(2S,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[[(2R,4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate;S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate;S-[2-[(benzylamino)-[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] 4-(methoxycarbonylamino)-2,2-dimethylbutanethioate
CID 159664807

Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 123373608) is S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC1C2OC(n3ccc(=O)[nH]c3=O)C(O)C21CF.
What is the InChIKey of S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is FIJNRHAOSVXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN3O9PS/c1-23(2,14-29)21(32)39-11-10-35-38(34,26-12-15-6-4-3-5-7-15)37-19-18-24(19,13-25)17(31)20(36-18)28-9-8-16(30)27-22(28)33/h3-9,17-20,29,31H,10-14H2,1-2H3,(H,26,34)(H,27,30,33).
What are the key properties of S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 587.56 g/mol, XLogP of 1.34, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(benzylamino)-[[3-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 123373608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).