1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione

C13H21N2O7PS — CID 118680569

IUPAC1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCC1CO[C@@H](COP(O)(=S)OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C13H21N2O7PS/c1-4-9-6-20-10(7-21-23(18,24)19-3)12(22-9)15-5-8(2)11(16)14-13(15)17/h5,9-10,12H,4,6-7H2,1-3H3,(H,18,24)(H,14,16,17)/t9?,10-,12+,23?/m0/s1
InChIKeyXYIXSYDNYSIWQT-ZKCJXKHMSA-N
MW380.36 g/mol
LogP0.42
Rot. Bonds6

About 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118680569) has the molecular formula C13H21N2O7PS and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID118680569
Molecular FormulaC13H21N2O7PS
Molecular Weight380.36 g/mol
Exact Mass380.08
IUPAC Name1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCC1CO[C@@H](COP(O)(=S)OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C13H21N2O7PS/c1-4-9-6-20-10(7-21-23(18,24)19-3)12(22-9)15-5-8(2)11(16)14-13(15)17/h5,9-10,12H,4,6-7H2,1-3H3,(H,18,24)(H,14,16,17)/t9?,10-,12+,23?/m0/s1
InChIKeyXYIXSYDNYSIWQT-ZKCJXKHMSA-N
XLogP0.42
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate
CID 90436524
1-[(2R)-6-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 121342707
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 155537750
1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59957186
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
CID 18531019
CID 18531019

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione (CID 118680569) is 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione is CCC1CO[C@@H](COP(O)(=S)OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XYIXSYDNYSIWQT-ZKCJXKHMSA-N. The full InChI is InChI=1S/C13H21N2O7PS/c1-4-9-6-20-10(7-21-23(18,24)19-3)12(22-9)15-5-8(2)11(16)14-13(15)17/h5,9-10,12H,4,6-7H2,1-3H3,(H,18,24)(H,14,16,17)/t9?,10-,12+,23?/m0/s1.
What are the key properties of 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 380.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118680569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).