1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one

C18H20FN2O9PS — CID 146835234

IUPAC1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
SMILESCc1cccc2c1OP(=O)(OC[C@@]1(F)O[C@@H](n3cc(CO)c(=S)[nH]c3=O)[C@H](O)[C@@H]1O)OC2
InChIInChI=1S/C18H20FN2O9PS/c1-9-3-2-4-10-7-27-31(26,30-13(9)10)28-8-18(19)14(24)12(23)16(29-18)21-5-11(6-22)15(32)20-17(21)25/h2-5,12,14,16,22-24H,6-8H2,1H3,(H,20,25,32)/t12-,14+,16-,18-,31?/m1/s1
InChIKeySEZFYJFMJXQXDS-MWQLRAMZSA-N
MW490.40 g/mol
LogP1.36
Rot. Bonds5

About 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one

1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 146835234) has the molecular formula C18H20FN2O9PS and a molecular weight of 490.40 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
PubChem CID146835234
Molecular FormulaC18H20FN2O9PS
Molecular Weight490.40 g/mol
Exact Mass490.06
IUPAC Name1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
SMILESCc1cccc2c1OP(=O)(OC[C@@]1(F)O[C@@H](n3cc(CO)c(=S)[nH]c3=O)[C@H](O)[C@@H]1O)OC2
InChIInChI=1S/C18H20FN2O9PS/c1-9-3-2-4-10-7-27-31(26,30-13(9)10)28-8-18(19)14(24)12(23)16(29-18)21-5-11(6-22)15(32)20-17(21)25/h2-5,12,14,16,22-24H,6-8H2,1H3,(H,20,25,32)/t12-,14+,16-,18-,31?/m1/s1
InChIKeySEZFYJFMJXQXDS-MWQLRAMZSA-N
XLogP1.36
TPSA152.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one with MolForge

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Related Compounds

5-chloro-1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342029
1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 158925634
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 156803893
1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carbaldehyde
CID 162142036
1-[[(2S,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]methyl]-5-(hydroxymethyl)pyrimidine-2,4-dione
CID 163509175
1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 159452556
1-[(2R,3R,4S,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one
CID 156804458
1-[(2R,3R,4S,5S)-5-[(7,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 172580702
5-chloro-1-[(2R,3R,4S,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 153342042
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158408232
5-fluoro-1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 147878332
1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-ethynyl-4-sulfanylidenepyrimidin-2-one
CID 157329864

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one (CID 146835234) is 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one is Cc1cccc2c1OP(=O)(OC[C@@]1(F)O[C@@H](n3cc(CO)c(=S)[nH]c3=O)[C@H](O)[C@@H]1O)OC2.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
The InChIKey is SEZFYJFMJXQXDS-MWQLRAMZSA-N. The full InChI is InChI=1S/C18H20FN2O9PS/c1-9-3-2-4-10-7-27-31(26,30-13(9)10)28-8-18(19)14(24)12(23)16(29-18)21-5-11(6-22)15(32)20-17(21)25/h2-5,12,14,16,22-24H,6-8H2,1H3,(H,20,25,32)/t12-,14+,16-,18-,31?/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one?
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 490.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 146835234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).