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

C14H20N5Na3O10P2S — CID 171378641

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

trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 171378641) has the molecular formula C14H20N5Na3O10P2S and a molecular weight of 581.32 g/mol. Its IUPAC name is trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 171378641
• Molecular Formula: C14H20N5Na3O10P2S
• Molecular Weight: 581.32 g/mol
• Exact Mass: 581.01
• IUPAC Name: trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C14H23N5O10P2S.3Na/c1-2-3-4-32-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(28-13)5-27-31(25,26)29-30(22,23)24;;;/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H2,15,16,17)(H2,22,23,24);;;/q;3*+1/p-3/t7-,9-,10-,13-;;;/m1.../s1
• InChIKey: JNEJFVSMGQFROY-FSTNTLRVSA-K
• XLogP: -10.74
• TPSA: 241.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.32
LogP ≤ 5	-10.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 171378641) is trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

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

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

The InChIKey is JNEJFVSMGQFROY-FSTNTLRVSA-K. The full InChI is InChI=1S/C14H23N5O10P2S.3Na/c1-2-3-4-32-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(28-13)5-27-31(25,26)29-30(22,23)24;;;/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H2,15,16,17)(H2,22,23,24);;;/q;3*+1/p-3/t7-,9-,10-,13-;;;/m1.../s1.

What are the key properties of trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 581.32 g/mol, XLogP of -10.74, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 171378641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).