[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C48H61N21O32P4 — CID 135857363

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135857363) has the molecular formula C48H61N21O32P4 and a molecular weight of 1568.03 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 135857363
• Molecular Formula: C48H61N21O32P4
• Molecular Weight: 1568.03 g/mol
• Exact Mass: 1567.27
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ncc([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(N)n1
• InChI: InChI=1S/C48H61N21O32P4/c49-34-13(3-54-45(51)61-34)29-25(74)31(99-104(85,86)92-7-17-32(27(76)42(96-17)66-2-1-19(71)60-48(66)80)100-102(81,82)89-5-15-23(72)24(73)41(95-15)67-10-57-20-35(50)55-9-56-36(20)67)16(93-29)6-90-105(87,88)101-33-18(97-44(28(33)77)69-12-59-22-38(69)63-47(53)65-40(22)79)8-91-103(83,84)98-30-14(4-70)94-43(26(30)75)68-11-58-21-37(68)62-46(52)64-39(21)78/h1-3,9-12,14-18,23-33,41-44,70,72-77H,4-8H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H2,50,55,56)(H,60,71,80)(H4,49,51,54,61)(H3,52,62,64,78)(H3,53,63,65,79)/t14-,15-,16-,17-,18-,23-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33-,41-,42-,43-,44-/m1/s1
• InChIKey: ZWUPYXHLVSHZDH-DWUHHEFSSA-N
• XLogP: -7.76
• TPSA: 792.28 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 46
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.03
LogP ≤ 5	-7.76
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135857363) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1ncc([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(N)n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is ZWUPYXHLVSHZDH-DWUHHEFSSA-N. The full InChI is InChI=1S/C48H61N21O32P4/c49-34-13(3-54-45(51)61-34)29-25(74)31(99-104(85,86)92-7-17-32(27(76)42(96-17)66-2-1-19(71)60-48(66)80)100-102(81,82)89-5-15-23(72)24(73)41(95-15)67-10-57-20-35(50)55-9-56-36(20)67)16(93-29)6-90-105(87,88)101-33-18(97-44(28(33)77)69-12-59-22-38(69)63-47(53)65-40(22)79)8-91-103(83,84)98-30-14(4-70)94-43(26(30)75)68-11-58-21-37(68)62-46(52)64-39(21)78/h1-3,9-12,14-18,23-33,41-44,70,72-77H,4-8H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H2,50,55,56)(H,60,71,80)(H4,49,51,54,61)(H3,52,62,64,78)(H3,53,63,65,79)/t14-,15-,16-,17-,18-,23-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33-,41-,42-,43-,44-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1568.03 g/mol, XLogP of -7.76, 26 rotatable bonds, 19 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4S,5S)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-diaminopyrimidin-5-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).