S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate

C17H27N2O10PS — CID 140772705

IUPACS-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCO[P@H](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C17H27N2O10PS/c1-17(2,9-21)15(24)31-6-5-27-30(26)28-8-11-10(7-20)13(23)14(29-11)19-4-3-12(22)18-16(19)25/h3-4,10-11,13-14,20-21,23,30H,5-9H2,1-2H3,(H,18,22,25)/t10-,11-,13-,14-/m1/s1
InChIKeyXSOBQQWJYOOPMU-HBJVGIJOSA-N
MW482.45 g/mol
LogP-0.90
Rot. Bonds11

About S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 140772705) has the molecular formula C17H27N2O10PS and a molecular weight of 482.45 g/mol. Its IUPAC name is S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID140772705
Molecular FormulaC17H27N2O10PS
Molecular Weight482.45 g/mol
Exact Mass482.11
IUPAC NameS-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCO[P@H](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C17H27N2O10PS/c1-17(2,9-21)15(24)31-6-5-27-30(26)28-8-11-10(7-20)13(23)14(29-11)19-4-3-12(22)18-16(19)25/h3-4,10-11,13-14,20-21,23,30H,5-9H2,1-2H3,(H,18,22,25)/t10-,11-,13-,14-/m1/s1
InChIKeyXSOBQQWJYOOPMU-HBJVGIJOSA-N
XLogP-0.90
TPSA177.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]-oxophosphanium
CID 123412170
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
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
S-[[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methyl] ethanethioate
CID 10721488
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 140772705) is S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCO[P@H](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO.
What is the InChIKey of S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is XSOBQQWJYOOPMU-HBJVGIJOSA-N. The full InChI is InChI=1S/C17H27N2O10PS/c1-17(2,9-21)15(24)31-6-5-27-30(26)28-8-11-10(7-20)13(23)14(29-11)19-4-3-12(22)18-16(19)25/h3-4,10-11,13-14,20-21,23,30H,5-9H2,1-2H3,(H,18,22,25)/t10-,11-,13-,14-/m1/s1.
What are the key properties of S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 482.45 g/mol, XLogP of -0.90, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]methoxyphosphonoyloxy]ethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 140772705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).