[[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate — IUPAC name, SMILES, InChIKey & properties

Name: [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159004459) has the molecular formula C24H33F2N5O28P6 and a molecular weight of 1063.38 g/mol. Its IUPAC name is [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	159004459
Molecular Formula	C24H33F2N5O28P6
Molecular Weight	1063.38 g/mol
Exact Mass	1062.97
IUPAC Name	[[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	C#CC1(F)[C@@H](O)[C@@H]([C@@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1c(C)cc(=O)[nH]c1=O.C#CC1(F)[C@@H](O)[C@@H]([C@@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ncc(=O)[nH]c1=O
InChI	InChI=1S/C13H18FN2O14P3.C11H15FN3O14P3/c1-4-13(14)10(18)9(27-11(13)16-6(2)5-8(17)15-12(16)19)7(3)28-32(23,24)30-33(25,26)29-31(20,21)22;1-3-11(12)8(17)7(26-9(11)15-10(18)14-6(16)4-13-15)5(2)27-31(22,23)29-32(24,25)28-30(19,20)21/h1,5,7,9-11,18H,2-3H3,(H,23,24)(H,25,26)(H,15,17,19)(H2,20,21,22);1,4-5,7-9,17H,2H3,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t7-,9-,10+,11-,13?;5-,7-,8+,9-,11?/m11/s1
InChIKey	JRSZJUMLRIAFIA-VDAXJCKXSA-N
XLogP	-2.56
TPSA	501.17 Å²
H-Bond Donors	12
H-Bond Acceptors	23
Rotatable Bonds	16
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.38
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159004459) is [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(F)[C@@H](O)[C@@H]([C@@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1c(C)cc(=O)[nH]c1=O.C#CC1(F)[C@@H](O)[C@@H]([C@@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ncc(=O)[nH]c1=O.

What is the InChIKey of [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JRSZJUMLRIAFIA-VDAXJCKXSA-N. The full InChI is InChI=1S/C13H18FN2O14P3.C11H15FN3O14P3/c1-4-13(14)10(18)9(27-11(13)16-6(2)5-8(17)15-12(16)19)7(3)28-32(23,24)30-33(25,26)29-31(20,21)22;1-3-11(12)8(17)7(26-9(11)15-10(18)14-6(16)4-13-15)5(2)27-31(22,23)29-32(24,25)28-30(19,20)21/h1,5,7,9-11,18H,2-3H3,(H,23,24)(H,25,26)(H,15,17,19)(H2,20,21,22);1,4-5,7-9,17H,2H3,(H,22,23)(H,24,25)(H,14,16,18)(H2,19,20,21)/t7-,9-,10+,11-,13?;5-,7-,8+,9-,11?/m11/s1.

What are the key properties of [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

Where does this data come from?

All data for [[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159004459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).