1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione

C13H23N2O8PS — CID 170179484

IUPAC1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione
SMILESCOC[C@@H](COP(O)(=S)CCO)O[C@H](COC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H23N2O8PS/c1-20-7-10(8-22-24(19,25)6-5-16)23-12(9-21-2)15-4-3-11(17)14-13(15)18/h3-4,10,12,16H,5-9H2,1-2H3,(H,19,25)(H,14,17,18)/t10-,12+,24?/m0/s1
InChIKeyFSLPVTCKVXOVSB-LPLYKUHDSA-N
MW398.37 g/mol
LogP-0.98
Rot. Bonds12

About 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione

1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione (PubChem CID 170179484) has the molecular formula C13H23N2O8PS and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione
PubChem CID170179484
Molecular FormulaC13H23N2O8PS
Molecular Weight398.37 g/mol
Exact Mass398.09
IUPAC Name1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione
SMILESCOC[C@@H](COP(O)(=S)CCO)O[C@H](COC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H23N2O8PS/c1-20-7-10(8-22-24(19,25)6-5-16)23-12(9-21-2)15-4-3-11(17)14-13(15)18/h3-4,10,12,16H,5-9H2,1-2H3,(H,19,25)(H,14,17,18)/t10-,12+,24?/m0/s1
InChIKeyFSLPVTCKVXOVSB-LPLYKUHDSA-N
XLogP-0.98
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
CID 159995900
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745
[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
CID 166684380
[2-(2,4-dioxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 160757175
[2-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-methoxypropoxy]-methylphosphinic acid
CID 146549589
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione
CID 163767382
[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
CID 7044802
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione (CID 170179484) is 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione is COC[C@@H](COP(O)(=S)CCO)O[C@H](COC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione?
The InChIKey is FSLPVTCKVXOVSB-LPLYKUHDSA-N. The full InChI is InChI=1S/C13H23N2O8PS/c1-20-7-10(8-22-24(19,25)6-5-16)23-12(9-21-2)15-4-3-11(17)14-13(15)18/h3-4,10,12,16H,5-9H2,1-2H3,(H,19,25)(H,14,17,18)/t10-,12+,24?/m0/s1.
What are the key properties of 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione?
1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione has a molecular weight of 398.37 g/mol, XLogP of -0.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 170179484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).