4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C18H19ClF2N3O7P — CID 164942896

IUPAC4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(NP2(=O)OCCC(c3cccc(Cl)c3)O2)ccn1[C@@H]1O[C@H](CO)[C@H](O)C1(F)F
InChIInChI=1S/C18H19ClF2N3O7P/c19-11-3-1-2-10(8-11)12-5-7-29-32(28,31-12)23-14-4-6-24(17(27)22-14)16-18(20,21)15(26)13(9-25)30-16/h1-4,6,8,12-13,15-16,25-26H,5,7,9H2,(H,22,23,27,28)/t12?,13-,15+,16-,32?/m1/s1
InChIKeyJLDTYFGTXZMRCM-PDEREGENSA-N
MW493.79 g/mol
LogP2.48
Rot. Bonds5

About 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 164942896) has the molecular formula C18H19ClF2N3O7P and a molecular weight of 493.79 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID164942896
Molecular FormulaC18H19ClF2N3O7P
Molecular Weight493.79 g/mol
Exact Mass493.06
IUPAC Name4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESO=c1nc(NP2(=O)OCCC(c3cccc(Cl)c3)O2)ccn1[C@@H]1O[C@H](CO)[C@H](O)C1(F)F
InChIInChI=1S/C18H19ClF2N3O7P/c19-11-3-1-2-10(8-11)12-5-7-29-32(28,31-12)23-14-4-6-24(17(27)22-14)16-18(20,21)15(26)13(9-25)30-16/h1-4,6,8,12-13,15-16,25-26H,5,7,9H2,(H,22,23,27,28)/t12?,13-,15+,16-,32?/m1/s1
InChIKeyJLDTYFGTXZMRCM-PDEREGENSA-N
XLogP2.48
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.79
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-oxo-4-pyridin-3-yl-1,3,2λ5-dioxaphosphinan-2-yl)amino]pyrimidin-2-one
CID 164942902
ethyl (2S)-2-[[(2R,3S,5R)-5-[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxypropanoate
CID 164942900
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(4-methoxyphenyl)-2-oxo-1,3,2λ5-dioxaphospholan-2-yl]amino]pyrimidin-2-one
CID 166059881
4-amino-1-[(2R,4R,5R)-5-[[(2S,4R)-4-(3-chloro-4-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 155182817
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-4-phenyl-1,3-dioxa-2λ5-phosphacycloundec-2-yl)amino]pyrimidin-2-one
CID 142664759
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 90428244
4-amino-1-[(2R,4R,5R)-5-[[(4R)-4-(3-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 155624115
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 164942896) is 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is O=c1nc(NP2(=O)OCCC(c3cccc(Cl)c3)O2)ccn1[C@@H]1O[C@H](CO)[C@H](O)C1(F)F.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is JLDTYFGTXZMRCM-PDEREGENSA-N. The full InChI is InChI=1S/C18H19ClF2N3O7P/c19-11-3-1-2-10(8-11)12-5-7-29-32(28,31-12)23-14-4-6-24(17(27)22-14)16-18(20,21)15(26)13(9-25)30-16/h1-4,6,8,12-13,15-16,25-26H,5,7,9H2,(H,22,23,27,28)/t12?,13-,15+,16-,32?/m1/s1.
What are the key properties of 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 493.79 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 164942896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).