[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

C60H77N18O39P5 — CID 71537147

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 71537147) has the molecular formula C60H77N18O39P5 and a molecular weight of 1829.23 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 71537147
• Molecular Formula: C60H77N18O39P5
• Molecular Weight: 1829.23 g/mol
• Exact Mass: 1828.33
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@H]2COP(=O)(O)O[C@H]3[C@@H](OC)[C@@H](O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)n3cc(c(=O)[nH]c3=O)C3C(=O)NC(=O)N(C3O)[C@@H]1O2
• InChI: InChI=1S/C60H77N18O39P5/c1-22-9-73(57(86)69-50(22)81)35-5-25(80)30(108-35)13-102-118(90,91)114-28-8-38(77-21-68-41-47(62)64-19-66-49(41)77)110-32(28)15-104-121(96,97)117-43-34-17-106-122(98,99)116-42-33(111-55(44(42)100-3)75-11-24(52(83)71-59(75)88)39-53(84)72-60(89)78(54(39)85)56(112-34)45(43)101-4)16-105-120(94,95)115-27-7-37(76-20-67-40-46(61)63-18-65-48(40)76)109-31(27)14-103-119(92,93)113-26-6-36(107-29(26)12-79)74-10-23(2)51(82)70-58(74)87/h9-11,18-21,25-39,42-45,54-56,79-80,85H,5-8,12-17H2,1-4H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H2,61,63,65)(H2,62,64,66)(H,69,81,86)(H,70,82,87)(H,71,83,88)(H,72,84,89)/t25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39?,42+,43+,44+,45+,54?,55+,56+/m0/s1
• InChIKey: DUJUGTZSQHNVJE-FVLVODFESA-N
• XLogP: -4.27
• TPSA: 766.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 47
• Rotatable Bonds: 27
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.23
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 71537147) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@H]2COP(=O)(O)O[C@H]3[C@@H](OC)[C@@H](O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)n3cc(c(=O)[nH]c3=O)C3C(=O)NC(=O)N(C3O)[C@@H]1O2.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is DUJUGTZSQHNVJE-FVLVODFESA-N. The full InChI is InChI=1S/C60H77N18O39P5/c1-22-9-73(57(86)69-50(22)81)35-5-25(80)30(108-35)13-102-118(90,91)114-28-8-38(77-21-68-41-47(62)64-19-66-49(41)77)110-32(28)15-104-121(96,97)117-43-34-17-106-122(98,99)116-42-33(111-55(44(42)100-3)75-11-24(52(83)71-59(75)88)39-53(84)72-60(89)78(54(39)85)56(112-34)45(43)101-4)16-105-120(94,95)115-27-7-37(76-20-67-40-46(61)63-18-65-48(40)76)109-31(27)14-103-119(92,93)113-26-6-36(107-29(26)12-79)74-10-23(2)51(82)70-58(74)87/h9-11,18-21,25-39,42-45,54-56,79-80,85H,5-8,12-17H2,1-4H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H2,61,63,65)(H2,62,64,66)(H,69,81,86)(H,70,82,87)(H,71,83,88)(H,72,84,89)/t25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39?,42+,43+,44+,45+,54?,55+,56+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1829.23 g/mol, XLogP of -4.27, 27 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,4R,5R,10R,11R,12R,13R,26R)-11-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-7,24-dihydroxy-12,26-dimethoxy-7,15,17,20,22-pentaoxo-3,6,8,25-tetraoxa-1,14,16,21-tetraza-7λ5-phosphapentacyclo[17.3.1.12,5.110,13.114,18]hexacos-19(23)-en-4-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 71537147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).