4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate

C35H54F2N6O15P2S — CID 161486260

IUPAC4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(COC[C@H]1CC[C@@H](n2cc(F)c(N)nc2=O)O1)OCC.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.Nc1nc(=O)n([C@@H]2CC[C@H](CO)O2)cc1F
InChIInChI=1S/C14H23FN3O6P.C12H19O6PS.C9H12FN3O3/c1-3-22-25(20,23-4-2)9-21-8-10-5-6-12(24-10)18-7-11(15)13(16)17-14(18)19;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h7,10,12H,3-6,8-9H2,1-2H3,(H2,16,17,19);6-9H,4-5,10H2,1-3H3;3,5,7,14H,1-2,4H2,(H2,11,12,15)/t10-,12+;;5-,7+/m1.1/s1
InChIKeyWEZZNKQQNZKFEV-OHVZFJPHSA-N
MW930.85 g/mol
LogP4.44
Rot. Bonds19

About 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate

4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate (PubChem CID 161486260) has the molecular formula C35H54F2N6O15P2S and a molecular weight of 930.85 g/mol. Its IUPAC name is 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
PubChem CID161486260
Molecular FormulaC35H54F2N6O15P2S
Molecular Weight930.85 g/mol
Exact Mass930.28
IUPAC Name4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(COC[C@H]1CC[C@@H](n2cc(F)c(N)nc2=O)O1)OCC.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.Nc1nc(=O)n([C@@H]2CC[C@H](CO)O2)cc1F
InChIInChI=1S/C14H23FN3O6P.C12H19O6PS.C9H12FN3O3/c1-3-22-25(20,23-4-2)9-21-8-10-5-6-12(24-10)18-7-11(15)13(16)17-14(18)19;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h7,10,12H,3-6,8-9H2,1-2H3,(H2,16,17,19);6-9H,4-5,10H2,1-3H3;3,5,7,14H,1-2,4H2,(H2,11,12,15)/t10-,12+;;5-,7+/m1.1/s1
InChIKeyWEZZNKQQNZKFEV-OHVZFJPHSA-N
XLogP4.44
TPSA284.17 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.85
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365175
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate;fluoromethane
CID 164882274
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid
CID 14755650
2-amino-9-[2-(diethoxyphosphorylmethoxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate
CID 161118163
4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 58196202
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-bis(2,2-dimethylpropanoyloxymethoxy)-hydroxyphosphanium
CID 164881954
[[(2S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-[dihydroxyphosphinothioyl(difluoro)methyl]phosphinic acid
CID 11685987
4-amino-1-[(2R,5R)-5-ethyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 164835462

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate (CID 161486260) is 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate is CCOP(=O)(COC[C@H]1CC[C@@H](n2cc(F)c(N)nc2=O)O1)OCC.CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC.Nc1nc(=O)n([C@@H]2CC[C@H](CO)O2)cc1F.
What is the InChIKey of 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
The InChIKey is WEZZNKQQNZKFEV-OHVZFJPHSA-N. The full InChI is InChI=1S/C14H23FN3O6P.C12H19O6PS.C9H12FN3O3/c1-3-22-25(20,23-4-2)9-21-8-10-5-6-12(24-10)18-7-11(15)13(16)17-14(18)19;1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12;10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h7,10,12H,3-6,8-9H2,1-2H3,(H2,16,17,19);6-9H,4-5,10H2,1-3H3;3,5,7,14H,1-2,4H2,(H2,11,12,15)/t10-,12+;;5-,7+/m1.1/s1.
What are the key properties of 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate?
4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate has a molecular weight of 930.85 g/mol, XLogP of 4.44, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,5R)-5-(diethoxyphosphorylmethoxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;4-amino-5-fluoro-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diethoxyphosphorylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 161486260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).