9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one

C15H21FN5O6P — CID 135867649

IUPAC9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
SMILESCCCCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C15H21FN5O6P/c1-3-4-5-24-28(23)25-6-8-10(27-28)15(2,16)13(26-8)21-7-18-9-11(21)19-14(17)20-12(9)22/h7-8,10,13H,3-6H2,1-2H3,(H3,17,19,20,22)/t8-,10-,13-,15-,28+/m1/s1
InChIKeyCWRWBPZRJIEILF-VCVOJJDZSA-N
MW417.33 g/mol
LogP1.67
Rot. Bonds5

About 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one

9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one (PubChem CID 135867649) has the molecular formula C15H21FN5O6P and a molecular weight of 417.33 g/mol. Its IUPAC name is 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
PubChem CID135867649
Molecular FormulaC15H21FN5O6P
Molecular Weight417.33 g/mol
Exact Mass417.12
IUPAC Name9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
SMILESCCCCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C15H21FN5O6P/c1-3-4-5-24-28(23)25-6-8-10(27-28)15(2,16)13(26-8)21-7-18-9-11(21)19-14(17)20-12(9)22/h7-8,10,13H,3-6H2,1-2H3,(H3,17,19,20,22)/t8-,10-,13-,15-,28+/m1/s1
InChIKeyCWRWBPZRJIEILF-VCVOJJDZSA-N
XLogP1.67
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

9-[(2R,4aR,6R,7R,7aR)-2-cyclohexyloxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
CID 135927188
S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
CID 136987864
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate;ethyl 3-[[(4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 159138338
ethyl 3-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 118983149
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)-2-(cyclopropylmethoxy)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-(azetidin-1-yl)purin-2-amine
CID 45102569
ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate
CID 118983162
propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
CID 118983196
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
1-[(4aR,6R,7aR)-7,7-difluoro-2-octoxy-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469427
1-[(4aR,6R,7aR)-2-docosoxy-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 137469455
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

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
The IUPAC name of 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one (CID 135867649) is 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one.
What is the SMILES notation for 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
The canonical SMILES for 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one is CCCCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@](C)(F)[C@@H]2O1.
What is the InChIKey of 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
The InChIKey is CWRWBPZRJIEILF-VCVOJJDZSA-N. The full InChI is InChI=1S/C15H21FN5O6P/c1-3-4-5-24-28(23)25-6-8-10(27-28)15(2,16)13(26-8)21-7-18-9-11(21)19-14(17)20-12(9)22/h7-8,10,13H,3-6H2,1-2H3,(H3,17,19,20,22)/t8-,10-,13-,15-,28+/m1/s1.
What are the key properties of 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one?
9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one has a molecular weight of 417.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,4aR,6R,7R,7aR)-2-butoxy-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one is sourced from PubChem (CID 135867649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).