[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium

C42H54N19O22P4S+ — CID 165416378

About [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 165416378) has the molecular formula C42H54N19O22P4S+ and a molecular weight of 1332.97 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 165416378
• Molecular Formula: C42H54N19O22P4S+
• Molecular Weight: 1332.97 g/mol
• Exact Mass: 1332.24
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
• SMILES: Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](n4cc(CCS)nn4)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P+](=O)O)O2)c(=O)n1
• InChI: InChI=1S/C42H53N19O22P4S/c43-27-1-4-57(41(63)53-27)29-7-21(24(78-29)12-74-85(67,68)81-20-9-31(77-23(20)11-73-84(65)66)59-17-51-32-36(45)47-15-49-38(32)59)82-86(69,70)75-13-25-22(8-30(79-25)58-5-2-28(44)54-42(58)64)83-87(71,72)76-14-26-35(62)34(61-10-19(3-6-88)55-56-61)40(80-26)60-18-52-33-37(46)48-16-50-39(33)60/h1-2,4-5,10,15-18,20-26,29-31,34-35,40,62H,3,6-9,11-14H2,(H12-,43,44,45,46,47,48,49,50,53,54,63,64,65,66,67,68,69,70,71,72,88)/p+1/t20-,21-,22-,23+,24+,25+,26+,29+,30+,31+,34+,35+,40+/m0/s1
• InChIKey: ODKADQUUUMFIGI-FAMFMPIUSA-O
• XLogP: -0.89
• TPSA: 562.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.97
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 165416378) is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium is Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](n4cc(CCS)nn4)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P+](=O)O)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is ODKADQUUUMFIGI-FAMFMPIUSA-O. The full InChI is InChI=1S/C42H53N19O22P4S/c43-27-1-4-57(41(63)53-27)29-7-21(24(78-29)12-74-85(67,68)81-20-9-31(77-23(20)11-73-84(65)66)59-17-51-32-36(45)47-15-49-38(32)59)82-86(69,70)75-13-25-22(8-30(79-25)58-5-2-28(44)54-42(58)64)83-87(71,72)76-14-26-35(62)34(61-10-19(3-6-88)55-56-61)40(80-26)60-18-52-33-37(46)48-16-50-39(33)60/h1-2,4-5,10,15-18,20-26,29-31,34-35,40,62H,3,6-9,11-14H2,(H12-,43,44,45,46,47,48,49,50,53,54,63,64,65,66,67,68,69,70,71,72,88)/p+1/t20-,21-,22-,23+,24+,25+,26+,29+,30+,31+,34+,35+,40+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 1332.97 g/mol, XLogP of -0.89, 25 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 165416378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).