[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate

C20H19N5O16P4-4 — CID 58989340

About [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 58989340) has the molecular formula C20H19N5O16P4-4 and a molecular weight of 709.29 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 58989340
• Molecular Formula: C20H19N5O16P4-4
• Molecular Weight: 709.29 g/mol
• Exact Mass: 708.98
• IUPAC Name: [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])Oc2cccc3ccccc23)C(O)[C@@H]1O
• InChI: InChI=1S/C20H23N5O16P4/c21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(37-20)8-36-42(28,29)39-44(32,33)41-45(34,35)40-43(30,31)38-13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,21,22,23)/p-4/t14-,16?,17+,20-/m1/s1
• InChIKey: XALPVYMWZWKLGR-ASQPVTKTSA-J
• XLogP: -0.80
• TPSA: 325.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.29
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (CID 58989340) is [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])Oc2cccc3ccccc23)C(O)[C@@H]1O.

What is the InChIKey of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is XALPVYMWZWKLGR-ASQPVTKTSA-J. The full InChI is InChI=1S/C20H23N5O16P4/c21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(37-20)8-36-42(28,29)39-44(32,33)41-45(34,35)40-43(30,31)38-13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H2,21,22,23)/p-4/t14-,16?,17+,20-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 709.29 g/mol, XLogP of -0.80, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[naphthalen-1-yloxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 58989340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).