disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C18H24N5Na2O7P — CID 10117739

About disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 10117739) has the molecular formula C18H24N5Na2O7P and a molecular weight of 499.37 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 10117739
• Molecular Formula: C18H24N5Na2O7P
• Molecular Weight: 499.37 g/mol
• Exact Mass: 499.12
• IUPAC Name: disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+]
• InChI: InChI=1S/C18H26N5O7P.2Na/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(25)14(24)11(30-18)9-29-31(26,27)28;;/h10-11,14-15,18,24-25H,2-6,9H2,1H3,(H2,19,21,22)(H2,26,27,28);;/q;2*+1/p-2/t11-,14-,15-,18-;;/m1../s1
• InChIKey: ASCKQNTWCFJKCO-RLGRXUDSSA-L
• XLogP: -6.80
• TPSA: 191.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.37
LogP ≤ 5	-6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 10117739) is disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CCCCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].

What is the InChIKey of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is ASCKQNTWCFJKCO-RLGRXUDSSA-L. The full InChI is InChI=1S/C18H26N5O7P.2Na/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(25)14(24)11(30-18)9-29-31(26,27)28;;/h10-11,14-15,18,24-25H,2-6,9H2,1H3,(H2,19,21,22)(H2,26,27,28);;/q;2*+1/p-2/t11-,14-,15-,18-;;/m1../s1.

What are the key properties of disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 499.37 g/mol, XLogP of -6.80, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2R,3S,4R,5R)-5-(6-amino-2-oct-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 10117739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).