tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C14H21N6Na4O13P3 — CID 71719616

About tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 71719616) has the molecular formula C14H21N6Na4O13P3 and a molecular weight of 666.23 g/mol. Its IUPAC name is tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 71719616
• Molecular Formula: C14H21N6Na4O13P3
• Molecular Weight: 666.23 g/mol
• Exact Mass: 666.00
• IUPAC Name: tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CCCCNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C14H25N6O13P3.4Na/c1-2-3-4-16-14-18-11(15)8-12(19-14)20(6-17-8)13-10(22)9(21)7(31-13)5-30-35(26,27)33-36(28,29)32-34(23,24)25;;;;/h6-7,9-10,13,21-22H,2-5H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,15,16,18,19);;;;/q;4*+1/p-4/t7-,9-,10-,13-;;;;/m1..../s1
• InChIKey: FPSUFPYZWRUSDK-IGEILXOQSA-J
• XLogP: -14.93
• TPSA: 302.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.23
LogP ≤ 5	-14.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 71719616) is tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CCCCNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is FPSUFPYZWRUSDK-IGEILXOQSA-J. The full InChI is InChI=1S/C14H25N6O13P3.4Na/c1-2-3-4-16-14-18-11(15)8-12(19-14)20(6-17-8)13-10(22)9(21)7(31-13)5-30-35(26,27)33-36(28,29)32-34(23,24)25;;;;/h6-7,9-10,13,21-22H,2-5H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,15,16,18,19);;;;/q;4*+1/p-4/t7-,9-,10-,13-;;;;/m1..../s1.

What are the key properties of tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 666.23 g/mol, XLogP of -14.93, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[[[(2R,3S,4R,5R)-5-[6-amino-2-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 71719616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).