1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C15H25N2O8PS — CID 88941491

IUPAC1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)C1OP(O)(=S)OC
InChIInChI=1S/C15H25N2O8PS/c1-5-10-11(25-26(20,27)22-4)12(23-7-6-21-3)14(24-10)17-8-9(2)13(18)16-15(17)19/h8,10-12,14H,5-7H2,1-4H3,(H,20,27)(H,16,18,19)/t10-,11?,12?,14-,26?/m1/s1
InChIKeyNQRNIGXDGDKHJW-JNRTZXJJSA-N
MW424.41 g/mol
LogP0.43
Rot. Bonds9

About 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 88941491) has the molecular formula C15H25N2O8PS and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID88941491
Molecular FormulaC15H25N2O8PS
Molecular Weight424.41 g/mol
Exact Mass424.11
IUPAC Name1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)C1OP(O)(=S)OC
InChIInChI=1S/C15H25N2O8PS/c1-5-10-11(25-26(20,27)22-4)12(23-7-6-21-3)14(24-10)17-8-9(2)13(18)16-15(17)19/h8,10-12,14H,5-7H2,1-4H3,(H,20,27)(H,16,18,19)/t10-,11?,12?,14-,26?/m1/s1
InChIKeyNQRNIGXDGDKHJW-JNRTZXJJSA-N
XLogP0.43
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,4S,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one;[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate;[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methyl hydrogen phosphate;1-[(2R,4S,5R)-5-ethyl-4-methoxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158015816
4-[(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167597041
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
ethane;1-[5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170577941
1-[(2R,4S,5S)-4-tert-butyl-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 171403801
[(E)-2-[(2R,3R,4R,5R)-3-[ethyl(hydroxy)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]phosphonic acid
CID 163981865
[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] hydrogen phosphate
CID 176777945
[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 173466834
1-[(2R,4S,5R)-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-(2-methoxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 135205810
2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid
CID 146384358
1-[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl acetate
CID 123783861

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 88941491) is 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCOC)C1OP(O)(=S)OC.
What is the InChIKey of 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NQRNIGXDGDKHJW-JNRTZXJJSA-N. The full InChI is InChI=1S/C15H25N2O8PS/c1-5-10-11(25-26(20,27)22-4)12(23-7-6-21-3)14(24-10)17-8-9(2)13(18)16-15(17)19/h8,10-12,14H,5-7H2,1-4H3,(H,20,27)(H,16,18,19)/t10-,11?,12?,14-,26?/m1/s1.
What are the key properties of 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 424.41 g/mol, XLogP of 0.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-ethyl-4-[hydroxy(methoxy)phosphinothioyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 88941491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).