[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate

C22H32N3O14P3S2 — CID 170936952

About [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate (PubChem CID 170936952) has the molecular formula C22H32N3O14P3S2 and a molecular weight of 719.56 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate.

Molecular Properties

• Compound Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
• PubChem CID: 170936952
• Molecular Formula: C22H32N3O14P3S2
• Molecular Weight: 719.56 g/mol
• Exact Mass: 719.05
• IUPAC Name: [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate
• SMILES: CC(C)CSSC(C)c1ccccc1C(=O)OC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C22H32N3O14P3S2/c1-13(2)12-43-44-14(3)15-6-4-5-7-16(15)21(26)37-17-10-20(25-9-8-19(23)24-22(25)27)36-18(17)11-35-41(31,32)39-42(33,34)38-40(28,29)30/h4-9,13-14,17-18,20H,10-12H2,1-3H3,(H,31,32)(H,33,34)(H2,23,24,27)(H2,28,29,30)/t14?,17?,18-,20-/m1/s1
• InChIKey: JGQQJAUJBHNHAE-RRZHUDIISA-N
• XLogP: 3.78
• TPSA: 256.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate?

The IUPAC name of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate (CID 170936952) is [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate.

What is the SMILES notation for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate?

The canonical SMILES for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate is CC(C)CSSC(C)c1ccccc1C(=O)OC1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate?

The InChIKey is JGQQJAUJBHNHAE-RRZHUDIISA-N. The full InChI is InChI=1S/C22H32N3O14P3S2/c1-13(2)12-43-44-14(3)15-6-4-5-7-16(15)21(26)37-17-10-20(25-9-8-19(23)24-22(25)27)36-18(17)11-35-41(31,32)39-42(33,34)38-40(28,29)30/h4-9,13-14,17-18,20H,10-12H2,1-3H3,(H,31,32)(H,33,34)(H2,23,24,27)(H2,28,29,30)/t14?,17?,18-,20-/m1/s1.

What are the key properties of [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate?

[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate has a molecular weight of 719.56 g/mol, XLogP of 3.78, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(2-methylpropyldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 170936952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).