[5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate

C44H58N7O20P3S2 — CID 174339537

About [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate

[5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate (PubChem CID 174339537) has the molecular formula C44H58N7O20P3S2 and a molecular weight of 1162.03 g/mol. Its IUPAC name is [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate.

Molecular Properties

• Compound Name: [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate
• PubChem CID: 174339537
• Molecular Formula: C44H58N7O20P3S2
• Molecular Weight: 1162.03 g/mol
• Exact Mass: 1161.24
• IUPAC Name: [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate
• SMILES: CSSC(C)c1ccc(OC(=O)COCCOCCN)cc1C(=O)OCCCCC(=O)NCC#Cc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3C(C)N)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12
• InChI: InChI=1S/C44H58N7O20P3S2/c1-27(46)31-10-4-5-11-33(31)44(55)69-35-22-38(68-36(35)24-66-73(59,60)71-74(61,62)70-72(56,57)58)51-23-29(40-41(47)49-26-50-42(40)51)9-8-16-48-37(52)12-6-7-17-65-43(54)34-21-30(13-14-32(34)28(2)76-75-3)67-39(53)25-64-20-19-63-18-15-45/h4-5,10-11,13-14,21,23,26-28,35-36,38H,6-7,12,15-20,22,24-25,45-46H2,1-3H3,(H,48,52)(H,59,60)(H,61,62)(H2,47,49,50)(H2,56,57,58)/t27?,28?,35-,36?,38-/m1/s1
• InChIKey: HXWCMJWKXZXTAF-JBSINXJVSA-N
• XLogP: 4.35
• TPSA: 404.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.03
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate?

The IUPAC name of [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate (CID 174339537) is [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate.

What is the SMILES notation for [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate?

The canonical SMILES for [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate is CSSC(C)c1ccc(OC(=O)COCCOCCN)cc1C(=O)OCCCCC(=O)NCC#Cc1cn([C@H]2C[C@@H](OC(=O)c3ccccc3C(C)N)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.

What is the InChIKey of [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate?

The InChIKey is HXWCMJWKXZXTAF-JBSINXJVSA-N. The full InChI is InChI=1S/C44H58N7O20P3S2/c1-27(46)31-10-4-5-11-33(31)44(55)69-35-22-38(68-36(35)24-66-73(59,60)71-74(61,62)70-72(56,57)58)51-23-29(40-41(47)49-26-50-42(40)51)9-8-16-48-37(52)12-6-7-17-65-43(54)34-21-30(13-14-32(34)28(2)76-75-3)67-39(53)25-64-20-19-63-18-15-45/h4-5,10-11,13-14,21,23,26-28,35-36,38H,6-7,12,15-20,22,24-25,45-46H2,1-3H3,(H,48,52)(H,59,60)(H,61,62)(H2,47,49,50)(H2,56,57,58)/t27?,28?,35-,36?,38-/m1/s1.

What are the key properties of [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate?

[5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate has a molecular weight of 1162.03 g/mol, XLogP of 4.35, 29 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[4-amino-7-[(2R,4R)-4-[2-(1-aminoethyl)benzoyl]oxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-5-oxopentyl] 5-[2-[2-(2-aminoethoxy)ethoxy]acetyl]oxy-2-[1-(methyldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 174339537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).