1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C30H44Cl2N6O28P4 — CID 162032286

About 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 162032286) has the molecular formula C30H44Cl2N6O28P4 and a molecular weight of 1131.50 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 162032286
• Molecular Formula: C30H44Cl2N6O28P4
• Molecular Weight: 1131.50 g/mol
• Exact Mass: 1130.05
• IUPAC Name: 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c1=O.Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(Cl)Cl)[C@H](O)C2O)c1=O.Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c1=O
• InChI: InChI=1S/C10H13Cl2N2O7P.C10H17N2O15P3.C10H14N2O6/c1-13-6(15)2-3-14(10(13)18)9-8(17)7(16)5(21-9)4-20-22(11,12)19;1-11-6(13)2-3-12(10(11)16)9-8(15)7(14)5(25-9)4-24-29(20,21)27-30(22,23)26-28(17,18)19;1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,16-17H,4H2,1H3;2-3,5,7-9,14-15H,4H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19);2-3,5,7-9,13,15-16H,4H2,1H3/t3*5-,7+,8?,9-/m111/s1
• InChIKey: YWEMQXSZZCZHHL-GRPBOFQISA-N
• XLogP: -5.56
• TPSA: 487.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.50
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 162032286) is 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c1=O.Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(Cl)Cl)[C@H](O)C2O)c1=O.Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c1=O.

What is the InChIKey of 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is YWEMQXSZZCZHHL-GRPBOFQISA-N. The full InChI is InChI=1S/C10H13Cl2N2O7P.C10H17N2O15P3.C10H14N2O6/c1-13-6(15)2-3-14(10(13)18)9-8(17)7(16)5(21-9)4-20-22(11,12)19;1-11-6(13)2-3-12(10(11)16)9-8(15)7(14)5(25-9)4-24-29(20,21)27-30(22,23)26-28(17,18)19;1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,16-17H,4H2,1H3;2-3,5,7-9,14-15H,4H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19);2-3,5,7-9,13,15-16H,4H2,1H3/t3*5-,7+,8?,9-/m111/s1.

What are the key properties of 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1131.50 g/mol, XLogP of -5.56, 14 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-3-methylpyrimidine-2,4-dione;1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrimidine-2,4-dione;[[(2R,3R,5R)-3,4-dihydroxy-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 162032286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).