[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium

C49H67N17O25P4S4+4 — CID 169013318

About [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium (PubChem CID 169013318) has the molecular formula C49H67N17O25P4S4+4 and a molecular weight of 1546.33 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium
• PubChem CID: 169013318
• Molecular Formula: C49H67N17O25P4S4+4
• Molecular Weight: 1546.33 g/mol
• Exact Mass: 1545.23
• IUPAC Name: [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)([SH2+])OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)([SH2+])O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([SH2+])OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)([SH2+])O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C49H63N17O25P4S4/c1-20-10-63(48(73)60-43(20)69)33-5-22(68)28(84-33)13-79-92(75,96)90-25-8-35(64-11-21(2)44(70)61-49(64)74)86-30(25)15-81-95(78,99)91-26-9-36(65-18-55-38-40(51)53-17-54-41(38)65)87-31(26)16-82-94(77,98)89-24-7-34(62-4-3-32(50)57-47(62)72)85-29(24)14-80-93(76,97)88-23-6-37(83-27(23)12-67)66-19-56-39-42(66)58-46(52)59-45(39)71/h3-4,10-11,17-19,22-31,33-37,67-68H,5-9,12-16H2,1-2H3,(H,75,96)(H,76,97)(H,77,98)(H,78,99)(H2,50,57,72)(H2,51,53,54)(H,60,69,73)(H,61,70,74)(H3,52,58,59,71)/p+4/t22-,23-,24?,25-,26-,27+,28+,29+,30+,31+,33+,34+,35+,36+,37+,92?,93?,94?,95?/m0/s1
• InChIKey: JQZFRPPHANGBFF-WPXZVYRQSA-R
• XLogP: -2.44
• TPSA: 558.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.33
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium?

The IUPAC name of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium (CID 169013318) is [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium.

What is the SMILES notation for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium?

The canonical SMILES for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium is Cc1cn([C@H]2C[C@H](OP(=O)([SH2+])OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)([SH2+])O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([SH2+])OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)([SH2+])O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium?

The InChIKey is JQZFRPPHANGBFF-WPXZVYRQSA-R. The full InChI is InChI=1S/C49H63N17O25P4S4/c1-20-10-63(48(73)60-43(20)69)33-5-22(68)28(84-33)13-79-92(75,96)90-25-8-35(64-11-21(2)44(70)61-49(64)74)86-30(25)15-81-95(78,99)91-26-9-36(65-18-55-38-40(51)53-17-54-41(38)65)87-31(26)16-82-94(77,98)89-24-7-34(62-4-3-32(50)57-47(62)72)85-29(24)14-80-93(76,97)88-23-6-37(83-27(23)12-67)66-19-56-39-42(66)58-46(52)59-45(39)71/h3-4,10-11,17-19,22-31,33-37,67-68H,5-9,12-16H2,1-2H3,(H,75,96)(H,76,97)(H,77,98)(H,78,99)(H2,50,57,72)(H2,51,53,54)(H,60,69,73)(H,61,70,74)(H3,52,58,59,71)/p+4/t22-,23-,24?,25-,26-,27+,28+,29+,30+,31+,33+,34+,35+,36+,37+,92?,93?,94?,95?/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium?

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium has a molecular weight of 1546.33 g/mol, XLogP of -2.44, 26 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy-sulfaniumylphosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]sulfanium is sourced from PubChem (CID 169013318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).