3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one

C14H23FN3O7P — CID 140843865

IUPAC3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one
SMILESCC(C)OP1(=O)OC[C@@]2(CF)O[C@@H](N3C=CC(=O)NC3N)[C@](C)(O)[C@@H]2O1
InChIInChI=1S/C14H23FN3O7P/c1-8(2)24-26(21)22-7-14(6-15)10(25-26)13(3,20)11(23-14)18-5-4-9(19)17-12(18)16/h4-5,8,10-12,20H,6-7,16H2,1-3H3,(H,17,19)/t10-,11+,12?,13+,14+,26?/m0/s1
InChIKeyZMHKLFSUGALFFQ-RFLMQRIMSA-N
MW395.32 g/mol
LogP-0.06
Rot. Bonds4

About 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one

3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one (PubChem CID 140843865) has the molecular formula C14H23FN3O7P and a molecular weight of 395.32 g/mol. Its IUPAC name is 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one
PubChem CID140843865
Molecular FormulaC14H23FN3O7P
Molecular Weight395.32 g/mol
Exact Mass395.13
IUPAC Name3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one
SMILESCC(C)OP1(=O)OC[C@@]2(CF)O[C@@H](N3C=CC(=O)NC3N)[C@](C)(O)[C@@H]2O1
InChIInChI=1S/C14H23FN3O7P/c1-8(2)24-26(21)22-7-14(6-15)10(25-26)13(3,20)11(23-14)18-5-4-9(19)17-12(18)16/h4-5,8,10-12,20H,6-7,16H2,1-3H3,(H,17,19)/t10-,11+,12?,13+,14+,26?/m0/s1
InChIKeyZMHKLFSUGALFFQ-RFLMQRIMSA-N
XLogP-0.06
TPSA132.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one with MolForge

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Related Compounds

3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
CID 146604217
(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(2S,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;(2R,4aS,6R,7R,7aS)-6-(6-ethoxy-2-methylpurin-9-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 162122936
9-[(2R,4aS,6S,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 156681211
9-[(4aR,6R)-4a-(difluoromethyl)-2-oxo-2-propan-2-yloxyspiro[6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-7,1'-cyclopropane]-6-yl]-2-amino-1H-purin-6-one
CID 152818833
9-[(2R,4aS,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
CID 118019501
1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
CID 118302522
1-[(4aR,6R,7S,7aS)-4a-(difluoromethyl)-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-chloropyrimidin-2-one
CID 118299921
1-[(4aR,6R,7aR)-4a-(difluoromethyl)-7,7-difluoro-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyridine-2,4-dione
CID 160604244
3-[4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
CID 123966199
1-[(4aR,6R,7R,7aS)-4a-ethenyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
CID 122537964
1-[(4aR,7aR)-4a-(difluoromethyl)-7-fluoro-2-oxo-2-propan-2-yloxy-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 171568374
(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a,7-difluoro-7-methyl-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine 2-oxide;(4aS,6R,7R,7aS)-6-(7-ethoxy-5-methylimidazo[4,5-b]pyridin-3-yl)-4a-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;S-[[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl] 2,2-dimethylpropanethioate;[(4aR,6R,7R)-6-(4-amino-2-methylidenepyrimidin-1-yl)-4a-ethyl-7-fluoro-2-oxo-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 157486801

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one (CID 140843865) is 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one is CC(C)OP1(=O)OC[C@@]2(CF)O[C@@H](N3C=CC(=O)NC3N)[C@](C)(O)[C@@H]2O1.
What is the InChIKey of 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one?
The InChIKey is ZMHKLFSUGALFFQ-RFLMQRIMSA-N. The full InChI is InChI=1S/C14H23FN3O7P/c1-8(2)24-26(21)22-7-14(6-15)10(25-26)13(3,20)11(23-14)18-5-4-9(19)17-12(18)16/h4-5,8,10-12,20H,6-7,16H2,1-3H3,(H,17,19)/t10-,11+,12?,13+,14+,26?/m0/s1.
What are the key properties of 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one?
3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one has a molecular weight of 395.32 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6R,7R,7aS)-4a-(fluoromethyl)-7-hydroxy-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 140843865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).