1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C12H18N2O7PS- — CID 140914096

IUPAC1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCO[C@H]1C(OP([O-])(=S)OC)CO[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N2O7PS/c1-4-19-9-8(21-22(17,23)18-3)6-20-11(9)14-5-7(2)10(15)13-12(14)16/h5,8-9,11H,4,6H2,1-3H3,(H,17,23)(H,13,15,16)/p-1/t8?,9-,11+,22?/m0/s1
InChIKeyXNIWPLMUULXWMI-XODUKPMNSA-M
MW365.32 g/mol
LogP-0.60
Rot. Bonds6

About 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 140914096) has the molecular formula C12H18N2O7PS- and a molecular weight of 365.32 g/mol. Its IUPAC name is 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID140914096
Molecular FormulaC12H18N2O7PS-
Molecular Weight365.32 g/mol
Exact Mass365.06
IUPAC Name1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCO[C@H]1C(OP([O-])(=S)OC)CO[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C12H19N2O7PS/c1-4-19-9-8(21-22(17,23)18-3)6-20-11(9)14-5-7(2)10(15)13-12(14)16/h5,8-9,11H,4,6H2,1-3H3,(H,17,23)(H,13,15,16)/p-1/t8?,9-,11+,22?/m0/s1
InChIKeyXNIWPLMUULXWMI-XODUKPMNSA-M
XLogP-0.60
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
1-[(2R,3S)-6-ethyl-3-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]-1,4-dioxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118680569
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88941491
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880807
1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139122475
1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101037148
1-[(1R,3S,4R)-3-methoxy-4-(methoxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 122493318
1-[(2R,4S,5S)-5-ethoxy-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15227901
1-[4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59957186
diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
CID 10784307
sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 138455088

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 140914096) is 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCO[C@H]1C(OP([O-])(=S)OC)CO[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XNIWPLMUULXWMI-XODUKPMNSA-M. The full InChI is InChI=1S/C12H19N2O7PS/c1-4-19-9-8(21-22(17,23)18-3)6-20-11(9)14-5-7(2)10(15)13-12(14)16/h5,8-9,11H,4,6H2,1-3H3,(H,17,23)(H,13,15,16)/p-1/t8?,9-,11+,22?/m0/s1.
What are the key properties of 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 365.32 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-ethoxy-4-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 140914096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).