4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one

C14H23FN3O4PS — CID 130327842

IUPAC4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one
SMILESCO[C@H]1[C@H](F)[C@H](n2ccc(N(C)C)nc2=O)S[C@@H]1COP(C)(C)=O
InChIInChI=1S/C14H23FN3O4PS/c1-17(2)10-6-7-18(14(19)16-10)13-11(15)12(21-3)9(24-13)8-22-23(4,5)20/h6-7,9,11-13H,8H2,1-5H3/t9-,11+,12-,13-/m1/s1
InChIKeyCMVXSQGBVJRNPN-GWNIPJSYSA-N
MW379.39 g/mol
LogP1.83
Rot. Bonds6

About 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one

4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one (PubChem CID 130327842) has the molecular formula C14H23FN3O4PS and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one
PubChem CID130327842
Molecular FormulaC14H23FN3O4PS
Molecular Weight379.39 g/mol
Exact Mass379.11
IUPAC Name4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one
SMILESCO[C@H]1[C@H](F)[C@H](n2ccc(N(C)C)nc2=O)S[C@@H]1COP(C)(C)=O
InChIInChI=1S/C14H23FN3O4PS/c1-17(2)10-6-7-18(14(19)16-10)13-11(15)12(21-3)9(24-13)8-22-23(4,5)20/h6-7,9,11-13H,8H2,1-5H3/t9-,11+,12-,13-/m1/s1
InChIKeyCMVXSQGBVJRNPN-GWNIPJSYSA-N
XLogP1.83
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one (CID 130327842) is 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one is CO[C@H]1[C@H](F)[C@H](n2ccc(N(C)C)nc2=O)S[C@@H]1COP(C)(C)=O.
What is the InChIKey of 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one?
The InChIKey is CMVXSQGBVJRNPN-GWNIPJSYSA-N. The full InChI is InChI=1S/C14H23FN3O4PS/c1-17(2)10-6-7-18(14(19)16-10)13-11(15)12(21-3)9(24-13)8-22-23(4,5)20/h6-7,9,11-13H,8H2,1-5H3/t9-,11+,12-,13-/m1/s1.
What are the key properties of 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one?
4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one has a molecular weight of 379.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[(2R,3S,4S,5R)-5-(dimethylphosphoryloxymethyl)-3-fluoro-4-methoxythiolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 130327842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).