[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium

C15H27F2N4O7P — CID 172642442

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
SMILESCC[NH+](CC)CC.Nc1ccn(C2OC(COP(=O)([O-])O)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C9H12F2N3O7P.C6H15N/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16;1-4-7(5-2)6-3/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19);4-6H2,1-3H3
InChIKeyJOCQSLAZJFSYFT-UHFFFAOYSA-N
MW444.37 g/mol
LogP-1.87
Rot. Bonds7

About [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium

[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium (PubChem CID 172642442) has the molecular formula C15H27F2N4O7P and a molecular weight of 444.37 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
PubChem CID172642442
Molecular FormulaC15H27F2N4O7P
Molecular Weight444.37 g/mol
Exact Mass444.16
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
SMILESCC[NH+](CC)CC.Nc1ccn(C2OC(COP(=O)([O-])O)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C9H12F2N3O7P.C6H15N/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16;1-4-7(5-2)6-3/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19);4-6H2,1-3H3
InChIKeyJOCQSLAZJFSYFT-UHFFFAOYSA-N
XLogP-1.87
TPSA164.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

trisodium;[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 175663004
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912
[[(2R,3R,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 23725124
[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174073362
[(2R,3R,5R)-5-[4-[2-[(5,7-dimethyl-1-benzofuran-2-yl)methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 157410758
N-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]benzenecarboximidate
CID 102124648
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium (CID 172642442) is [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium is CC[NH+](CC)CC.Nc1ccn(C2OC(COP(=O)([O-])O)C(O)C2(F)F)c(=O)n1.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium?
The InChIKey is JOCQSLAZJFSYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N3O7P.C6H15N/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16;1-4-7(5-2)6-3/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19);4-6H2,1-3H3.
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium?
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium has a molecular weight of 444.37 g/mol, XLogP of -1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium is sourced from PubChem (CID 172642442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).