1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one

C13H15ClFN4O6P — CID 71541749

IUPAC1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc(N)nc3=O)[C@@](F)(C#CCl)[C@@H]2O1
InChIInChI=1S/C13H15ClFN4O6P/c1-7(2)24-26(21)22-5-8-9(25-26)13(15,3-4-14)10(23-8)19-6-17-11(16)18-12(19)20/h6-10H,5H2,1-2H3,(H2,16,18,20)/t8-,9-,10-,13-,26?/m1/s1
InChIKeyBFMZHNZOCWMUQZ-QUPUIKQFSA-N
MW408.71 g/mol
LogP0.97
Rot. Bonds3

About 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one

1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one (PubChem CID 71541749) has the molecular formula C13H15ClFN4O6P and a molecular weight of 408.71 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one
PubChem CID71541749
Molecular FormulaC13H15ClFN4O6P
Molecular Weight408.71 g/mol
Exact Mass408.04
IUPAC Name1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc(N)nc3=O)[C@@](F)(C#CCl)[C@@H]2O1
InChIInChI=1S/C13H15ClFN4O6P/c1-7(2)24-26(21)22-5-8-9(25-26)13(15,3-4-14)10(23-8)19-6-17-11(16)18-12(19)20/h6-10H,5H2,1-2H3,(H2,16,18,20)/t8-,9-,10-,13-,26?/m1/s1
InChIKeyBFMZHNZOCWMUQZ-QUPUIKQFSA-N
XLogP0.97
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one with MolForge

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Related Compounds

1-[(2R,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 130211614
9-[(4aR,6R,7S,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118126180
9-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 45102284
9-[(2R,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 53325897
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102423
9-[(4aR,6R,7R,7aS)-7-ethynyl-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 66576189
(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 158807539
9-[(4aR,6R,7R,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine;9-[(4aR,6R,7R,7aS)-7-azido-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-methoxypurin-2-amine
CID 159494188
1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[(4-ethylphenyl)methylamino]pyrimidin-2-one
CID 126736180
1-[(2S,4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-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-oxo-2-propan-2-yloxy-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-oxo-2-propan-2-yloxy-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-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione;9-[(4aR,6R,7R,7aR)-7-chloro-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine
CID 160821528
N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
CID 126715336
N-[1-[(4aR,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2,4-dichlorobenzamide
CID 126731199

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one (CID 71541749) is 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one is CC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc(N)nc3=O)[C@@](F)(C#CCl)[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one?
The InChIKey is BFMZHNZOCWMUQZ-QUPUIKQFSA-N. The full InChI is InChI=1S/C13H15ClFN4O6P/c1-7(2)24-26(21)22-5-8-9(25-26)13(15,3-4-14)10(23-8)19-6-17-11(16)18-12(19)20/h6-10H,5H2,1-2H3,(H2,16,18,20)/t8-,9-,10-,13-,26?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one?
1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one has a molecular weight of 408.71 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-7-(2-chloroethynyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-1,3,5-triazin-2-one is sourced from PubChem (CID 71541749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).