[(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite

C13H19ClF2N3O5P — CID 171568296

IUPAC[(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite
SMILESCC(C)OP(O)OC[C@]1(CCl)CC(F)C(n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C13H19ClF2N3O5P/c1-7(2)24-25(21)22-6-13(5-14)3-8(15)11(23-13)19-4-9(16)10(17)18-12(19)20/h4,7-8,11,21H,3,5-6H2,1-2H3,(H2,17,18,20)/t8?,11?,13-,25?/m1/s1
InChIKeyWZMUOSISZJKTOF-WELUNUEGSA-N
MW401.73 g/mol
LogP1.86
Rot. Bonds7

About [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite

[(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite (PubChem CID 171568296) has the molecular formula C13H19ClF2N3O5P and a molecular weight of 401.73 g/mol. Its IUPAC name is [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite.

Molecular Properties

Compound Name[(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite
PubChem CID171568296
Molecular FormulaC13H19ClF2N3O5P
Molecular Weight401.73 g/mol
Exact Mass401.07
IUPAC Name[(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite
SMILESCC(C)OP(O)OC[C@]1(CCl)CC(F)C(n2cc(F)c(N)nc2=O)O1
InChIInChI=1S/C13H19ClF2N3O5P/c1-7(2)24-25(21)22-6-13(5-14)3-8(15)11(23-13)19-4-9(16)10(17)18-12(19)20/h4,7-8,11,21H,3,5-6H2,1-2H3,(H2,17,18,20)/t8?,11?,13-,25?/m1/s1
InChIKeyWZMUOSISZJKTOF-WELUNUEGSA-N
XLogP1.86
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
[(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 3-hydroxy-2,2-dimethylpropanoate
CID 178041307
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
4-amino-1-[(2R,3S,4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-fluoro-4-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 174114269
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
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-5-fluoro-1-[(4R,5R)-5-(2-hydroxy-1-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 143839204
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-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 3-methylbutanoate
CID 178041271
4-amino-5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 170387838
(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
The IUPAC name of [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite (CID 171568296) is [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite.
What is the SMILES notation for [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
The canonical SMILES for [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite is CC(C)OP(O)OC[C@]1(CCl)CC(F)C(n2cc(F)c(N)nc2=O)O1.
What is the InChIKey of [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
The InChIKey is WZMUOSISZJKTOF-WELUNUEGSA-N. The full InChI is InChI=1S/C13H19ClF2N3O5P/c1-7(2)24-25(21)22-6-13(5-14)3-8(15)11(23-13)19-4-9(16)10(17)18-12(19)20/h4,7-8,11,21H,3,5-6H2,1-2H3,(H2,17,18,20)/t8?,11?,13-,25?/m1/s1.
What are the key properties of [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite?
[(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite has a molecular weight of 401.73 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphite is sourced from PubChem (CID 171568296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).