[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H21F2N2O14P3 — CID 137454043

IUPAC[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)C[C@@H](O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)CF)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21F2N2O14P3/c1-8(2)5-11(17-4-3-10(19)16-12(17)20)29-13(15,9(18)6-14)7-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,9,11,18H,1,5-7H2,2H3,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t9-,11+,13+/m0/s1
InChIKeyIVCCXTCIFQECGZ-UFGOTCBOSA-N
MW560.23 g/mol
LogP0.36
Rot. Bonds14

About [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137454043) has the molecular formula C13H21F2N2O14P3 and a molecular weight of 560.23 g/mol. Its IUPAC name is [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID137454043
Molecular FormulaC13H21F2N2O14P3
Molecular Weight560.23 g/mol
Exact Mass560.02
IUPAC Name[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)C[C@@H](O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)CF)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H21F2N2O14P3/c1-8(2)5-11(17-4-3-10(19)16-12(17)20)29-13(15,9(18)6-14)7-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,9,11,18H,1,5-7H2,2H3,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t9-,11+,13+/m0/s1
InChIKeyIVCCXTCIFQECGZ-UFGOTCBOSA-N
XLogP0.36
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.23
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137454043) is [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C(C)C[C@@H](O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)CF)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is IVCCXTCIFQECGZ-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H21F2N2O14P3/c1-8(2)5-11(17-4-3-10(19)16-12(17)20)29-13(15,9(18)6-14)7-28-33(24,25)31-34(26,27)30-32(21,22)23/h3-4,9,11,18H,1,5-7H2,2H3,(H,24,25)(H,26,27)(H,16,19,20)(H2,21,22,23)/t9-,11+,13+/m0/s1.
What are the key properties of [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 560.23 g/mol, XLogP of 0.36, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-3-methylbut-3-enoxy]-2,4-difluoro-3-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137454043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).