[5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate

C42H55N8O21P3S2 — CID 174339381

About [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate

[5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate (PubChem CID 174339381) has the molecular formula C42H55N8O21P3S2 and a molecular weight of 1164.99 g/mol. Its IUPAC name is [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate.

Molecular Properties

• Compound Name: [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate
• PubChem CID: 174339381
• Molecular Formula: C42H55N8O21P3S2
• Molecular Weight: 1164.99 g/mol
• Exact Mass: 1164.21
• IUPAC Name: [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate
• SMILES: CSSC(C)c1ccc(NC(=O)COCCOCCN)cc1C(=O)OCCCCC(=O)NCC#Cc1cn([C@H]2CC(OC(=O)c3ccccc3C(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C42H55N8O21P3S2/c1-26(48-49-44)30-10-4-5-11-32(30)41(55)69-34-22-38(68-35(34)24-67-73(60,61)71-74(62,63)70-72(57,58)59)50-23-28(39(53)47-42(50)56)9-8-16-45-36(51)12-6-7-17-66-40(54)33-21-29(13-14-31(33)27(2)76-75-3)46-37(52)25-65-20-19-64-18-15-43/h4-5,10-11,13-14,21,23,26-27,34-35,38H,6-7,12,15-20,22,24-25,43H2,1-3H3,(H,45,51)(H,46,52)(H,60,61)(H,62,63)(H,47,53,56)(H2,57,58,59)/t26?,27?,34?,35-,38-/m1/s1
• InChIKey: BJEJNMAVZLJOJQ-WSHZHTJESA-N
• XLogP: 4.26
• TPSA: 427.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.99
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate?

The IUPAC name of [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate (CID 174339381) is [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate.

What is the SMILES notation for [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate?

The canonical SMILES for [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate is CSSC(C)c1ccc(NC(=O)COCCOCCN)cc1C(=O)OCCCCC(=O)NCC#Cc1cn([C@H]2CC(OC(=O)c3ccccc3C(C)N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate?

The InChIKey is BJEJNMAVZLJOJQ-WSHZHTJESA-N. The full InChI is InChI=1S/C42H55N8O21P3S2/c1-26(48-49-44)30-10-4-5-11-32(30)41(55)69-34-22-38(68-35(34)24-67-73(60,61)71-74(62,63)70-72(57,58)59)50-23-28(39(53)47-42(50)56)9-8-16-45-36(51)12-6-7-17-66-40(54)33-21-29(13-14-31(33)27(2)76-75-3)46-37(52)25-65-20-19-64-18-15-43/h4-5,10-11,13-14,21,23,26-27,34-35,38H,6-7,12,15-20,22,24-25,43H2,1-3H3,(H,45,51)(H,46,52)(H,60,61)(H,62,63)(H,47,53,56)(H2,57,58,59)/t26?,27?,34?,35-,38-/m1/s1.

What are the key properties of [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate?

[5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate has a molecular weight of 1164.99 g/mol, XLogP of 4.26, 30 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[1-[(2R,5R)-4-[2-(1-azidoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[1-(methyldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 174339381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).