[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate

C37H48N5O18P3S2 — CID 174339084

About [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate

[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate (PubChem CID 174339084) has the molecular formula C37H48N5O18P3S2 and a molecular weight of 1007.86 g/mol. Its IUPAC name is [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate.

Molecular Properties

• Compound Name: [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
• PubChem CID: 174339084
• Molecular Formula: C37H48N5O18P3S2
• Molecular Weight: 1007.86 g/mol
• Exact Mass: 1007.16
• IUPAC Name: [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate
• SMILES: CC(N)c1ccccc1C(=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCOC(=O)c3ccccc3C(C)SSCCN)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C37H48N5O18P3S2/c1-23(39)26-11-3-5-13-28(26)36(46)58-30-20-33(57-31(30)22-56-62(51,52)60-63(53,54)59-61(48,49)50)42-21-25(34(44)41-37(42)47)10-9-17-40-32(43)15-7-8-18-55-35(45)29-14-6-4-12-27(29)24(2)65-64-19-16-38/h3-6,11-14,21,23-24,30-31,33H,7-8,15-20,22,38-39H2,1-2H3,(H,40,43)(H,51,52)(H,53,54)(H,41,44,47)(H2,48,49,50)/t23?,24?,30-,31?,33-/m1/s1
• InChIKey: OVJZWDAXDJHYOG-KNJUJCDHSA-N
• XLogP: 3.31
• TPSA: 357.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.86
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

The IUPAC name of [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate (CID 174339084) is [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate.

What is the SMILES notation for [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

The canonical SMILES for [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate is CC(N)c1ccccc1C(=O)O[C@@H]1C[C@H](n2cc(C#CCNC(=O)CCCCOC(=O)c3ccccc3C(C)SSCCN)c(=O)[nH]c2=O)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

The InChIKey is OVJZWDAXDJHYOG-KNJUJCDHSA-N. The full InChI is InChI=1S/C37H48N5O18P3S2/c1-23(39)26-11-3-5-13-28(26)36(46)58-30-20-33(57-31(30)22-56-62(51,52)60-63(53,54)59-61(48,49)50)42-21-25(34(44)41-37(42)47)10-9-17-40-32(43)15-7-8-18-55-35(45)29-14-6-4-12-27(29)24(2)65-64-19-16-38/h3-6,11-14,21,23-24,30-31,33H,7-8,15-20,22,38-39H2,1-2H3,(H,40,43)(H,51,52)(H,53,54)(H,41,44,47)(H2,48,49,50)/t23?,24?,30-,31?,33-/m1/s1.

What are the key properties of [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate?

[(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate has a molecular weight of 1007.86 g/mol, XLogP of 3.31, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-5-[5-[3-[5-[2-[1-(2-aminoethyldisulfanyl)ethyl]benzoyl]oxypentanoylamino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(1-aminoethyl)benzoate is sourced from PubChem (CID 174339084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).