1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

C63H79Cl5F7N10O30P5S5 — CID 158561311

IUPAC1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@](F)(Cl)[C@@H]2O1.CC(C)O[P@]1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@](F)(Cl)[C@@H]2O1.Cc1cn([C@@H]2O[C@@H]3COP(=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3CO[P@@](=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3CO[P@](=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O
InChIInChI=1S/3C13H17ClFN2O6PS.2C12H14ClF2N2O6PS/c3*1-6(2)22-24(25)20-5-8-9(23-24)13(14,15)11(21-8)17-4-7(3)10(18)16-12(17)19;2*1-5(2)22-24(25)20-4-7-8(23-24)12(13,15)10(21-7)17-3-6(14)9(18)16-11(17)19/h3*4,6,8-9,11H,5H2,1-3H3,(H,16,18,19);2*3,5,7-8,10H,4H2,1-2H3,(H,16,18,19)/t8-,9-,11-,13+,24?;8-,9-,11-,13+,24+;8-,9-,11-,13+,24-;7-,8-,10-,12+,24+;7-,8-,10-,12+,24-/m11111/s1
InChIKeyHQXQBDKUYNLEAR-MFDIXSOUSA-N
MW2081.82 g/mol
LogP8.22
Rot. Bonds15

About 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 158561311) has the molecular formula C63H79Cl5F7N10O30P5S5 and a molecular weight of 2081.82 g/mol. Its IUPAC name is 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
PubChem CID158561311
Molecular FormulaC63H79Cl5F7N10O30P5S5
Molecular Weight2081.82 g/mol
Exact Mass2078.06
IUPAC Name1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@](F)(Cl)[C@@H]2O1.CC(C)O[P@]1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@](F)(Cl)[C@@H]2O1.Cc1cn([C@@H]2O[C@@H]3COP(=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3CO[P@@](=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3CO[P@](=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O
InChIInChI=1S/3C13H17ClFN2O6PS.2C12H14ClF2N2O6PS/c3*1-6(2)22-24(25)20-5-8-9(23-24)13(14,15)11(21-8)17-4-7(3)10(18)16-12(17)19;2*1-5(2)22-24(25)20-4-7-8(23-24)12(13,15)10(21-7)17-3-6(14)9(18)16-11(17)19/h3*4,6,8-9,11H,5H2,1-3H3,(H,16,18,19);2*3,5,7-8,10H,4H2,1-2H3,(H,16,18,19)/t8-,9-,11-,13+,24?;8-,9-,11-,13+,24+;8-,9-,11-,13+,24-;7-,8-,10-,12+,24+;7-,8-,10-,12+,24-/m11111/s1
InChIKeyHQXQBDKUYNLEAR-MFDIXSOUSA-N
XLogP8.22
TPSA458.90 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds15
Heavy Atoms125
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002081.82
LogP ≤ 58.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione (CID 158561311) is 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is CC(C)O[P@@]1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@](F)(Cl)[C@@H]2O1.CC(C)O[P@]1(=S)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@](F)(Cl)[C@@H]2O1.Cc1cn([C@@H]2O[C@@H]3COP(=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3CO[P@@](=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O.Cc1cn([C@@H]2O[C@@H]3CO[P@](=S)(OC(C)C)O[C@H]3[C@@]2(F)Cl)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HQXQBDKUYNLEAR-MFDIXSOUSA-N. The full InChI is InChI=1S/3C13H17ClFN2O6PS.2C12H14ClF2N2O6PS/c3*1-6(2)22-24(25)20-5-8-9(23-24)13(14,15)11(21-8)17-4-7(3)10(18)16-12(17)19;2*1-5(2)22-24(25)20-4-7-8(23-24)12(13,15)10(21-7)17-3-6(14)9(18)16-11(17)19/h3*4,6,8-9,11H,5H2,1-3H3,(H,16,18,19);2*3,5,7-8,10H,4H2,1-2H3,(H,16,18,19)/t8-,9-,11-,13+,24?;8-,9-,11-,13+,24+;8-,9-,11-,13+,24-;7-,8-,10-,12+,24+;7-,8-,10-,12+,24-/m11111/s1.
What are the key properties of 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2081.82 g/mol, XLogP of 8.22, 15 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione;1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;1-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 158561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).