[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C23H29Cl4N5O28P6 — CID 158541062

About [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 158541062) has the molecular formula C23H29Cl4N5O28P6 and a molecular weight of 1151.15 g/mol. Its IUPAC name is [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 158541062
• Molecular Formula: C23H29Cl4N5O28P6
• Molecular Weight: 1151.15 g/mol
• Exact Mass: 1148.82
• IUPAC Name: [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O
• InChI: InChI=1S/C12H15Cl2N2O14P3.C11H14Cl2N3O14P3/c1-6(28-32(23,24)30-33(25,26)29-31(20,21)22)8-9(18)12(14,3-4-13)10(27-8)16-5-2-7(17)15-11(16)19;1-5(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(17)11(13,2-3-12)8(27-6)16-4-14-9(18)15-10(16)19/h2,5-6,8-10,18H,1H3,(H,23,24)(H,25,26)(H,15,17,19)(H2,20,21,22);4-8,17H,1H3,(H,23,24)(H,25,26)(H,15,18,19)(H2,20,21,22)/t6-,8-,9+,10-,12?;5-,6-,7+,8-,11?/m11/s1
• InChIKey: HONHDFFQTRUYPR-JLZSUKOHSA-N
• XLogP: -1.20
• TPSA: 501.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.15
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 158541062) is [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O[C@@H](n2cnc(=O)[nH]c2=O)C(Cl)(C#CCl)[C@H]1O.

What is the InChIKey of [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is HONHDFFQTRUYPR-JLZSUKOHSA-N. The full InChI is InChI=1S/C12H15Cl2N2O14P3.C11H14Cl2N3O14P3/c1-6(28-32(23,24)30-33(25,26)29-31(20,21)22)8-9(18)12(14,3-4-13)10(27-8)16-5-2-7(17)15-11(16)19;1-5(28-32(23,24)30-33(25,26)29-31(20,21)22)6-7(17)11(13,2-3-12)8(27-6)16-4-14-9(18)15-10(16)19/h2,5-6,8-10,18H,1H3,(H,23,24)(H,25,26)(H,15,17,19)(H2,20,21,22);4-8,17H,1H3,(H,23,24)(H,25,26)(H,15,18,19)(H2,20,21,22)/t6-,8-,9+,10-,12?;5-,6-,7+,8-,11?/m11/s1.

What are the key properties of [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1151.15 g/mol, XLogP of -1.20, 16 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-chloro-4-(2-chloroethynyl)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 158541062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).