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

C17H24FN6O5P — CID 45102423

IUPAC9-[(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
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C17H24FN6O5P/c1-9(2)28-30(25)26-7-10-12(29-30)17(3,18)15(27-10)24-8-20-11-13(23-5-4-6-23)21-16(19)22-14(11)24/h8-10,12,15H,4-7H2,1-3H3,(H2,19,21,22)/t10-,12-,15-,17-,30?/m1/s1
InChIKeyYYRKKLCZVNZOKZ-DMQNAQORSA-N
MW442.39 g/mol
LogP2.19
Rot. Bonds4

About 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

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 (PubChem CID 45102423) has the molecular formula C17H24FN6O5P and a molecular weight of 442.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID45102423
Molecular FormulaC17H24FN6O5P
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC Name9-[(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
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C17H24FN6O5P/c1-9(2)28-30(25)26-7-10-12(29-30)17(3,18)15(27-10)24-8-20-11-13(23-5-4-6-23)21-16(19)22-14(11)24/h8-10,12,15H,4-7H2,1-3H3,(H2,19,21,22)/t10-,12-,15-,17-,30?/m1/s1
InChIKeyYYRKKLCZVNZOKZ-DMQNAQORSA-N
XLogP2.19
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N5CCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is YYRKKLCZVNZOKZ-DMQNAQORSA-N. The full InChI is InChI=1S/C17H24FN6O5P/c1-9(2)28-30(25)26-7-10-12(29-30)17(3,18)15(27-10)24-8-20-11-13(23-5-4-6-23)21-16(19)22-14(11)24/h8-10,12,15H,4-7H2,1-3H3,(H2,19,21,22)/t10-,12-,15-,17-,30?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45102423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).