propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

C27H40N7O8P — CID 24900208

About propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 24900208) has the molecular formula C27H40N7O8P and a molecular weight of 621.63 g/mol. Its IUPAC name is propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• PubChem CID: 24900208
• Molecular Formula: C27H40N7O8P
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.27
• IUPAC Name: propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(P(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)c3)c2n1
• InChI: InChI=1S/C27H40N7O8P/c1-15(2)41-24(35)17(5)32-43(38,33-18(6)25(36)42-16(3)4)20-10-8-9-19(13-20)14-34-23-21(29-27(34)37)22(28)30-26(31-23)40-12-11-39-7/h8-10,13,15-18H,11-12,14H2,1-7H3,(H,29,37)(H2,28,30,31)(H2,32,33,38)
• InChIKey: GZQVHDOQFIWKPR-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 201.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 24900208) is propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(P(=O)(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)c3)c2n1.

What is the InChIKey of propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The InChIKey is GZQVHDOQFIWKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N7O8P/c1-15(2)41-24(35)17(5)32-43(38,33-18(6)25(36)42-16(3)4)20-10-8-9-19(13-20)14-34-23-21(29-27(34)37)22(28)30-26(31-23)40-12-11-39-7/h8-10,13,15-18H,11-12,14H2,1-7H3,(H,29,37)(H2,28,30,31)(H2,32,33,38).

What are the key properties of propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 621.63 g/mol, XLogP of 1.45, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 24900208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).