[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate

C68H88N25O32P5 — CID 171347922

About [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate (PubChem CID 171347922) has the molecular formula C68H88N25O32P5 and a molecular weight of 1922.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate
• PubChem CID: 171347922
• Molecular Formula: C68H88N25O32P5
• Molecular Weight: 1922.46 g/mol
• Exact Mass: 1921.47
• IUPAC Name: [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate
• SMILES: CN1CCN(c2ccc3nc(-c4ccc(OCCCC(=O)NCCCOCC(O)COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@@H]6[C@H](O)[C@@H](COP(=O)(O)O[C@@H]7[C@H](O)[C@@H](COP(=O)(O)O[C@@H]8[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]8n8cnc9c(N)ncnc98)O[C@H]7n7cnc8c(N)ncnc87)O[C@H]6n6cnc7c(N)ncnc76)O[C@H]5n5cnc6c(N)ncnc65)cc4)[nH]c3c2)CC1
• InChI: InChI=1S/C68H88N25O32P5/c1-88-12-14-89(15-13-88)34-7-10-37-38(18-34)87-60(86-37)33-5-8-36(9-6-33)112-17-2-4-43(95)73-11-3-16-111-19-35(94)20-114-127(103,104)122-53-49(97)40(119-66(53)91-30-83-45-57(70)75-26-79-62(45)91)22-116-129(107,108)124-55-51(99)42(121-68(55)93-32-85-47-59(72)77-28-81-64(47)93)24-117-130(109,110)125-54-50(98)41(120-67(54)92-31-84-46-58(71)76-27-80-63(46)92)23-115-128(105,106)123-52-48(96)39(21-113-126(100,101)102)118-65(52)90-29-82-44-56(69)74-25-78-61(44)90/h5-10,18,25-32,35,39-42,48-55,65-68,94,96-99H,2-4,11-17,19-24H2,1H3,(H,73,95)(H,86,87)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H2,69,74,78)(H2,70,75,79)(H2,71,76,80)(H2,72,77,81)(H2,100,101,102)/t35?,39-,40-,41-,42-,48-,49-,50-,51-,52-,53-,54-,55-,65-,66-,67-,68-/m1/s1
• InChIKey: NYEURODZIVBAHZ-ZJEPXCOJSA-N
• XLogP: -1.14
• TPSA: 789.07 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 49
• Rotatable Bonds: 40
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.46
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate (CID 171347922) is [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate is CN1CCN(c2ccc3nc(-c4ccc(OCCCC(=O)NCCCOCC(O)COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@@H]6[C@H](O)[C@@H](COP(=O)(O)O[C@@H]7[C@H](O)[C@@H](COP(=O)(O)O[C@@H]8[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]8n8cnc9c(N)ncnc98)O[C@H]7n7cnc8c(N)ncnc87)O[C@H]6n6cnc7c(N)ncnc76)O[C@H]5n5cnc6c(N)ncnc65)cc4)[nH]c3c2)CC1.

What is the InChIKey of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate?

The InChIKey is NYEURODZIVBAHZ-ZJEPXCOJSA-N. The full InChI is InChI=1S/C68H88N25O32P5/c1-88-12-14-89(15-13-88)34-7-10-37-38(18-34)87-60(86-37)33-5-8-36(9-6-33)112-17-2-4-43(95)73-11-3-16-111-19-35(94)20-114-127(103,104)122-53-49(97)40(119-66(53)91-30-83-45-57(70)75-26-79-62(45)91)22-116-129(107,108)124-55-51(99)42(121-68(55)93-32-85-47-59(72)77-28-81-64(47)93)24-117-130(109,110)125-54-50(98)41(120-67(54)92-31-84-46-58(71)76-27-80-63(46)92)23-115-128(105,106)123-52-48(96)39(21-113-126(100,101)102)118-65(52)90-29-82-44-56(69)74-25-78-61(44)90/h5-10,18,25-32,35,39-42,48-55,65-68,94,96-99H,2-4,11-17,19-24H2,1H3,(H,73,95)(H,86,87)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H2,69,74,78)(H2,70,75,79)(H2,71,76,80)(H2,72,77,81)(H2,100,101,102)/t35?,39-,40-,41-,42-,48-,49-,50-,51-,52-,53-,54-,55-,65-,66-,67-,68-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate?

[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate has a molecular weight of 1922.46 g/mol, XLogP of -1.14, 40 rotatable bonds, 17 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [2-hydroxy-3-[3-[4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 171347922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).