tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C14H20N5Na4O13P3S — CID 171378640

About tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 171378640) has the molecular formula C14H20N5Na4O13P3S and a molecular weight of 683.28 g/mol. Its IUPAC name is tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 171378640
• Molecular Formula: C14H20N5Na4O13P3S
• Molecular Weight: 683.28 g/mol
• Exact Mass: 682.96
• IUPAC Name: tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C14H24N5O13P3S.4Na/c1-2-3-4-36-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(30-13)5-29-34(25,26)32-35(27,28)31-33(22,23)24;;;;/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24);;;;/q;4*+1/p-4/t7-,9-,10-,13-;;;;/m1..../s1
• InChIKey: CGWWKSOPMGLBDV-IGEILXOQSA-J
• XLogP: -14.25
• TPSA: 290.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.28
LogP ≤ 5	-14.25
H-Bond Donors ≤ 5	3
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-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 171378640) is tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-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-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is CGWWKSOPMGLBDV-IGEILXOQSA-J. The full InChI is InChI=1S/C14H24N5O13P3S.4Na/c1-2-3-4-36-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(30-13)5-29-34(25,26)32-35(27,28)31-33(22,23)24;;;;/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24);;;;/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-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 683.28 g/mol, XLogP of -14.25, 12 rotatable bonds, 3 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-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 171378640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).