[1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C18H30FN2O9P — CID 90165276

IUPAC[1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(F)(C[C@H]1O[C@@H](c2cn(C)c(=O)n(C)c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C18H30FN2O9P/c1-6-17(3,26)31(27,28)30-18(19,7-2)8-11-12(22)13(23)14(29-11)10-9-20(4)16(25)21(5)15(10)24/h9,11-14,22-23,26H,6-8H2,1-5H3,(H,27,28)/t11-,12-,13-,14+,17?,18?/m1/s1
InChIKeyVQABUVALFRFVBF-HMLPIZNXSA-N
MW468.42 g/mol
LogP0.03
Rot. Bonds8

About [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 90165276) has the molecular formula C18H30FN2O9P and a molecular weight of 468.42 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID90165276
Molecular FormulaC18H30FN2O9P
Molecular Weight468.42 g/mol
Exact Mass468.17
IUPAC Name[1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(F)(C[C@H]1O[C@@H](c2cn(C)c(=O)n(C)c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C18H30FN2O9P/c1-6-17(3,26)31(27,28)30-18(19,7-2)8-11-12(22)13(23)14(29-11)10-9-20(4)16(25)21(5)15(10)24/h9,11-14,22-23,26H,6-8H2,1-5H3,(H,27,28)/t11-,12-,13-,14+,17?,18?/m1/s1
InChIKeyVQABUVALFRFVBF-HMLPIZNXSA-N
XLogP0.03
TPSA160.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 90165276) is [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(F)(C[C@H]1O[C@@H](c2cn(C)c(=O)n(C)c2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is VQABUVALFRFVBF-HMLPIZNXSA-N. The full InChI is InChI=1S/C18H30FN2O9P/c1-6-17(3,26)31(27,28)30-18(19,7-2)8-11-12(22)13(23)14(29-11)10-9-20(4)16(25)21(5)15(10)24/h9,11-14,22-23,26H,6-8H2,1-5H3,(H,27,28)/t11-,12-,13-,14+,17?,18?/m1/s1.
What are the key properties of [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 468.42 g/mol, XLogP of 0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 90165276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).