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

C13H16F4N3O5PS — CID 118299628

IUPAC1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(C)OP1(=S)OC[C@@]2(C(F)F)O[C@@H](n3cc(F)c(N)nc3=O)[C@H](F)[C@@H]2O1
InChIInChI=1S/C13H16F4N3O5PS/c1-5(2)24-26(27)22-4-13(11(16)17)8(25-26)7(15)10(23-13)20-3-6(14)9(18)19-12(20)21/h3,5,7-8,10-11H,4H2,1-2H3,(H2,18,19,21)/t7-,8+,10-,13-,26?/m1/s1
InChIKeyVMZWITVNKPQGOS-BVQJEURYSA-N
MW433.32 g/mol
LogP1.90
Rot. Bonds4

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

1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one (PubChem CID 118299628) has the molecular formula C13H16F4N3O5PS and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one
PubChem CID118299628
Molecular FormulaC13H16F4N3O5PS
Molecular Weight433.32 g/mol
Exact Mass433.05
IUPAC Name1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(C)OP1(=S)OC[C@@]2(C(F)F)O[C@@H](n3cc(F)c(N)nc3=O)[C@H](F)[C@@H]2O1
InChIInChI=1S/C13H16F4N3O5PS/c1-5(2)24-26(27)22-4-13(11(16)17)8(25-26)7(15)10(23-13)20-3-6(14)9(18)19-12(20)21/h3,5,7-8,10-11H,4H2,1-2H3,(H2,18,19,21)/t7-,8+,10-,13-,26?/m1/s1
InChIKeyVMZWITVNKPQGOS-BVQJEURYSA-N
XLogP1.90
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

1-[4a-(difluoromethyl)-7-fluoro-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 123874285
1-[4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
CID 123981279
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
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,7S,7aR)-4a-(difluoromethyl)-7-fluoro-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 175678070
1-[(4aR,6R,7R)-4a-(difluoromethyl)-7-hydroxy-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-chloropyrimidine-2,4-dione
CID 118303090
1-[4a-(difluoromethyl)-7,7-difluoro-2-propan-2-yloxy-2-sulfanylidene-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2H-pyrimidin-4-amine
CID 123434348
[(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite
CID 171568296
4-amino-1-[(2R,3S,4R,5S)-5-cyclopropyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170213330
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
4-amino-1-[(4R,6R,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
CID 57370088
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(213C,1,3-15N2)pyrimidin-2-one
CID 163285121

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one (CID 118299628) is 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one is CC(C)OP1(=S)OC[C@@]2(C(F)F)O[C@@H](n3cc(F)c(N)nc3=O)[C@H](F)[C@@H]2O1.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The InChIKey is VMZWITVNKPQGOS-BVQJEURYSA-N. The full InChI is InChI=1S/C13H16F4N3O5PS/c1-5(2)24-26(27)22-4-13(11(16)17)8(25-26)7(15)10(23-13)20-3-6(14)9(18)19-12(20)21/h3,5,7-8,10-11H,4H2,1-2H3,(H2,18,19,21)/t7-,8+,10-,13-,26?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one has a molecular weight of 433.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-4a-(difluoromethyl)-7-fluoro-2-propan-2-yloxy-2-sulfanylidene-4,6,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-amino-5-fluoropyrimidin-2-one is sourced from PubChem (CID 118299628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).