[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C45H56N20O28P4-4 — CID 54592244

About [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 54592244) has the molecular formula C45H56N20O28P4-4 and a molecular weight of 1448.95 g/mol. Its IUPAC name is [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 54592244
• Molecular Formula: C45H56N20O28P4-4
• Molecular Weight: 1448.95 g/mol
• Exact Mass: 1448.25
• IUPAC Name: [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OCC(COP(=O)([O-])OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)(COP(=O)([O-])OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)COP(=O)([O-])OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C45H60N20O28P4/c46-33-21-37(54-9-50-33)62(13-58-21)41-29(70)25(66)17(90-41)1-82-94(74,75)86-5-45(6-87-95(76,77)83-2-18-26(67)30(71)42(91-18)63-14-59-22-34(47)51-10-55-38(22)63,7-88-96(78,79)84-3-19-27(68)31(72)43(92-19)64-15-60-23-35(48)52-11-56-39(23)64)8-89-97(80,81)85-4-20-28(69)32(73)44(93-20)65-16-61-24-36(49)53-12-57-40(24)65/h9-20,25-32,41-44,66-73H,1-8H2,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H2,49,53,57)/p-4/t17-,18?,19?,20?,25-,26-,27-,28+,29-,30-,31-,32+,41?,42-,43-,44?,45?/m1/s1
• InChIKey: DAIIRQNSAXGPBB-FXFPSPLVSA-J
• XLogP: -7.86
• TPSA: 711.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 48
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.95
LogP ≤ 5	-7.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 54592244) is [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OCC(COP(=O)([O-])OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)(COP(=O)([O-])OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)COP(=O)([O-])OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is DAIIRQNSAXGPBB-FXFPSPLVSA-J. The full InChI is InChI=1S/C45H60N20O28P4/c46-33-21-37(54-9-50-33)62(13-58-21)41-29(70)25(66)17(90-41)1-82-94(74,75)86-5-45(6-87-95(76,77)83-2-18-26(67)30(71)42(91-18)63-14-59-22-34(47)51-10-55-38(22)63,7-88-96(78,79)84-3-19-27(68)31(72)43(92-19)64-15-60-23-35(48)52-11-56-39(23)64)8-89-97(80,81)85-4-20-28(69)32(73)44(93-20)65-16-61-24-36(49)53-12-57-40(24)65/h9-20,25-32,41-44,66-73H,1-8H2,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H2,49,53,57)/p-4/t17-,18?,19?,20?,25-,26-,27-,28+,29-,30-,31-,32+,41?,42-,43-,44?,45?/m1/s1.

What are the key properties of [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

[3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 1448.95 g/mol, XLogP of -7.86, 28 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-2-[[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-2-[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]propyl] [(3R,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 54592244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).