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

C14H20N5Na2O7PS — CID 46876224

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

disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 46876224) has the molecular formula C14H20N5Na2O7PS and a molecular weight of 479.36 g/mol. Its IUPAC name is disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 46876224
• Molecular Formula: C14H20N5Na2O7PS
• Molecular Weight: 479.36 g/mol
• Exact Mass: 479.06
• IUPAC Name: disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CCCCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C14H22N5O7PS.2Na/c1-2-3-4-28-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(26-13)5-25-27(22,23)24;;/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,15,16,17)(H2,22,23,24);;/q;2*+1/p-2/t7-,9-,10-,13?;;/m1../s1
• InChIKey: DTIMOFQRKCQKIA-PYKLUYBDSA-L
• XLogP: -7.23
• TPSA: 191.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.36
LogP ≤ 5	-7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 46876224) is disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

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

The canonical SMILES for disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CCCCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].

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

The InChIKey is DTIMOFQRKCQKIA-PYKLUYBDSA-L. The full InChI is InChI=1S/C14H22N5O7PS.2Na/c1-2-3-4-28-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(26-13)5-25-27(22,23)24;;/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,15,16,17)(H2,22,23,24);;/q;2*+1/p-2/t7-,9-,10-,13?;;/m1../s1.

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

disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 479.36 g/mol, XLogP of -7.23, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 46876224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).