tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

C26H41N8O8P — CID 165086787

About tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate

tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate (PubChem CID 165086787) has the molecular formula C26H41N8O8P and a molecular weight of 624.64 g/mol. Its IUPAC name is tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
• PubChem CID: 165086787
• Molecular Formula: C26H41N8O8P
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.28
• IUPAC Name: tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
• SMILES: CC(C)(C)[NH3+].CC[C@H]1O[C@@H](n2cnc(C)nc2=O)CC1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)CC1C
• InChI: InChI=1S/C22H30N7O8P.C4H11N/c1-5-14-15(7-18(35-14)29-9-23-12(3)27-22(29)31)37-38(32,33)34-8-16-11(2)6-17(36-16)28-10-24-19-20(28)25-13(4)26-21(19)30;1-4(2,3)5/h9-11,14-18H,5-8H2,1-4H3,(H,32,33)(H,25,26,30);5H2,1-3H3/t11?,14-,15?,16-,17-,18-;/m1./s1
• InChIKey: WAOWOCSSXNYKPO-LBIPQEMPSA-N
• XLogP: 0.91
• TPSA: 216.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The IUPAC name of tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate (CID 165086787) is tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate.

What is the SMILES notation for tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The canonical SMILES for tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate is CC(C)(C)[NH3+].CC[C@H]1O[C@@H](n2cnc(C)nc2=O)CC1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)CC1C.

What is the InChIKey of tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?

The InChIKey is WAOWOCSSXNYKPO-LBIPQEMPSA-N. The full InChI is InChI=1S/C22H30N7O8P.C4H11N/c1-5-14-15(7-18(35-14)29-9-23-12(3)27-22(29)31)37-38(32,33)34-8-16-11(2)6-17(36-16)28-10-24-19-20(28)25-13(4)26-21(19)30;1-4(2,3)5/h9-11,14-18H,5-8H2,1-4H3,(H,32,33)(H,25,26,30);5H2,1-3H3/t11?,14-,15?,16-,17-,18-;/m1./s1.

What are the key properties of tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate?

tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 624.64 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylazanium;[(2R,5R)-2-ethyl-5-(4-methyl-2-oxo-1,3,5-triazin-1-yl)oxolan-3-yl] [(2S,5R)-3-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 165086787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).