[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

C21H29N10O17P4Se- — CID 102417651

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (PubChem CID 102417651) has the molecular formula C21H29N10O17P4Se- and a molecular weight of 896.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
• PubChem CID: 102417651
• Molecular Formula: C21H29N10O17P4Se-
• Molecular Weight: 896.37 g/mol
• Exact Mass: 896.98
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O[P+]([O-])([Se-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H30N10O17P4Se/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(45-20)1-43-49(36,37)7-50(38,39)47-51(40,41)48-52(42,53)44-2-9-13(33)15(35)21(46-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,41)(H,42,53)(H2,22,24,26)(H2,23,25,27)/p-1/t8-,9-,12-,13-,14-,15-,20-,21-,52?/m1/s1
• InChIKey: YVJZUEYPACEYCP-TVDMIAQKSA-M
• XLogP: -3.23
• TPSA: 410.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.37
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid (CID 102417651) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O[P+]([O-])([Se-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?

The InChIKey is YVJZUEYPACEYCP-TVDMIAQKSA-M. The full InChI is InChI=1S/C21H30N10O17P4Se/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(45-20)1-43-49(36,37)7-50(38,39)47-51(40,41)48-52(42,53)44-2-9-13(33)15(35)21(46-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,41)(H,42,53)(H2,22,24,26)(H2,23,25,27)/p-1/t8-,9-,12-,13-,14-,15-,20-,21-,52?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid has a molecular weight of 896.37 g/mol, XLogP of -3.23, 14 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxido-selenidophosphaniumyl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid is sourced from PubChem (CID 102417651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).