N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide

C20H30F2N3O7P — CID 126715336

IUPACN-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@@H]3CO[P@@](=O)(OC(C)C)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C20H30F2N3O7P/c1-5-7-13(8-6-2)17(26)23-15-9-10-25(19(27)24-15)18-20(21,22)16-14(30-18)11-29-33(28,32-16)31-12(3)4/h9-10,12-14,16,18H,5-8,11H2,1-4H3,(H,23,24,26,27)/t14-,16-,18-,33+/m1/s1
InChIKeyJOLNHBMBIMTOAK-NPVMKRNHSA-N
MW493.44 g/mol
LogP3.88
Rot. Bonds9

About N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide

N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide (PubChem CID 126715336) has the molecular formula C20H30F2N3O7P and a molecular weight of 493.44 g/mol. Its IUPAC name is N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
PubChem CID126715336
Molecular FormulaC20H30F2N3O7P
Molecular Weight493.44 g/mol
Exact Mass493.18
IUPAC NameN-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@@H]3CO[P@@](=O)(OC(C)C)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C20H30F2N3O7P/c1-5-7-13(8-6-2)17(26)23-15-9-10-25(19(27)24-15)18-20(21,22)16-14(30-18)11-29-33(28,32-16)31-12(3)4/h9-10,12-14,16,18H,5-8,11H2,1-4H3,(H,23,24,26,27)/t14-,16-,18-,33+/m1/s1
InChIKeyJOLNHBMBIMTOAK-NPVMKRNHSA-N
XLogP3.88
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
The IUPAC name of N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide (CID 126715336) is N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide.
What is the SMILES notation for N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
The canonical SMILES for N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide is CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@@H]3CO[P@@](=O)(OC(C)C)O[C@H]3C2(F)F)c(=O)n1.
What is the InChIKey of N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
The InChIKey is JOLNHBMBIMTOAK-NPVMKRNHSA-N. The full InChI is InChI=1S/C20H30F2N3O7P/c1-5-7-13(8-6-2)17(26)23-15-9-10-25(19(27)24-15)18-20(21,22)16-14(30-18)11-29-33(28,32-16)31-12(3)4/h9-10,12-14,16,18H,5-8,11H2,1-4H3,(H,23,24,26,27)/t14-,16-,18-,33+/m1/s1.
What are the key properties of N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide?
N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide has a molecular weight of 493.44 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,4aR,6R,7aR)-7,7-difluoro-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-2-propylpentanamide is sourced from PubChem (CID 126715336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).