9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine

C20H24FN6O5P — CID 45102352

IUPAC9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine
SMILESCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3ccccc3)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C20H24FN6O5P/c1-3-9-23-16-14-17(26-19(22)25-16)27(11-24-14)18-20(2,21)15-13(30-18)10-29-33(28,32-15)31-12-7-5-4-6-8-12/h4-8,11,13,15,18H,3,9-10H2,1-2H3,(H3,22,23,25,26)/t13-,15-,18-,20-,33?/m1/s1
InChIKeyNWUYMQBSTIDECC-FOMMBGHSSA-N
MW478.42 g/mol
LogP3.46
Rot. Bonds6

About 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine

9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine (PubChem CID 45102352) has the molecular formula C20H24FN6O5P and a molecular weight of 478.42 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine.

Molecular Properties

Compound Name9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine
PubChem CID45102352
Molecular FormulaC20H24FN6O5P
Molecular Weight478.42 g/mol
Exact Mass478.15
IUPAC Name9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine
SMILESCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3ccccc3)O[C@H]2[C@@]1(C)F
InChIInChI=1S/C20H24FN6O5P/c1-3-9-23-16-14-17(26-19(22)25-16)27(11-24-14)18-20(2,21)15-13(30-18)10-29-33(28,32-15)31-12-7-5-4-6-8-12/h4-8,11,13,15,18H,3,9-10H2,1-2H3,(H3,22,23,25,26)/t13-,15-,18-,20-,33?/m1/s1
InChIKeyNWUYMQBSTIDECC-FOMMBGHSSA-N
XLogP3.46
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine?
The IUPAC name of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine (CID 45102352) is 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine.
What is the SMILES notation for 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine?
The canonical SMILES for 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine is CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3ccccc3)O[C@H]2[C@@]1(C)F.
What is the InChIKey of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine?
The InChIKey is NWUYMQBSTIDECC-FOMMBGHSSA-N. The full InChI is InChI=1S/C20H24FN6O5P/c1-3-9-23-16-14-17(26-19(22)25-16)27(11-24-14)18-20(2,21)15-13(30-18)10-29-33(28,32-15)31-12-7-5-4-6-8-12/h4-8,11,13,15,18H,3,9-10H2,1-2H3,(H3,22,23,25,26)/t13-,15-,18-,20-,33?/m1/s1.
What are the key properties of 9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine?
9-[(4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine has a molecular weight of 478.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 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-phenoxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-N-propylpurine-2,6-diamine is sourced from PubChem (CID 45102352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).