1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C12H16FN2O4PS3 — CID 157222927

IUPAC1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP1(=S)SCCS1
InChIInChI=1S/C12H16FN2O4PS3/c1-7-8(6-18-20(21)22-4-5-23-20)19-11(10(7)13)15-3-2-9(16)14-12(15)17/h2-3,7-8,10-11H,4-6H2,1H3,(H,14,16,17)/t7-,8-,10-,11-/m1/s1
InChIKeyATEZKCFQNLFEFL-YJFSRANCSA-N
MW398.44 g/mol
LogP2.13
Rot. Bonds4

About 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 157222927) has the molecular formula C12H16FN2O4PS3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID157222927
Molecular FormulaC12H16FN2O4PS3
Molecular Weight398.44 g/mol
Exact Mass398.00
IUPAC Name1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP1(=S)SCCS1
InChIInChI=1S/C12H16FN2O4PS3/c1-7-8(6-18-20(21)22-4-5-23-20)19-11(10(7)13)15-3-2-9(16)14-12(15)17/h2-3,7-8,10-11H,4-6H2,1H3,(H,14,16,17)/t7-,8-,10-,11-/m1/s1
InChIKeyATEZKCFQNLFEFL-YJFSRANCSA-N
XLogP2.13
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4S,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 165061315
1-[(2R,4S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159487979
1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane
CID 165075740
1-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163625739
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethyloxolan-2-yl]methoxyphosphinous acid
CID 123532050
1-[(2R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177248429
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57259416
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164998419
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647
1-[(2R,3R,4S,5S)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione;sulfane
CID 158467695

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 157222927) is 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is C[C@H]1[C@@H](F)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP1(=S)SCCS1.
What is the InChIKey of 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ATEZKCFQNLFEFL-YJFSRANCSA-N. The full InChI is InChI=1S/C12H16FN2O4PS3/c1-7-8(6-18-20(21)22-4-5-23-20)19-11(10(7)13)15-3-2-9(16)14-12(15)17/h2-3,7-8,10-11H,4-6H2,1H3,(H,14,16,17)/t7-,8-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 398.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-3-fluoro-4-methyl-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 157222927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).