propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate

C24H39N8O10PS — CID 90382841

About propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate (PubChem CID 90382841) has the molecular formula C24H39N8O10PS and a molecular weight of 662.66 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate
• PubChem CID: 90382841
• Molecular Formula: C24H39N8O10PS
• Molecular Weight: 662.66 g/mol
• Exact Mass: 662.22
• IUPAC Name: propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@H](OCCO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)SCC1C(=O)N(C)C(=O)N1C)[C@](C)(O)CO
• InChI: InChI=1S/C24H39N8O10PS/c1-13(2)42-20(35)14(3)29-43(38,44-10-15-19(34)31(6)23(36)30(15)5)41-9-8-40-21(24(4,37)11-33)32-12-26-16-17(32)27-22(25)28-18(16)39-7/h12-15,21,33,37H,8-11H2,1-7H3,(H,29,38)(H2,25,27,28)/t14-,15?,21+,24+,43-/m0/s1
• InChIKey: SDOTXQRGVGLJGB-BPYSPAQHSA-N
• XLogP: 0.36
• TPSA: 233.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.66
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate (CID 90382841) is propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@H](OCCO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)SCC1C(=O)N(C)C(=O)N1C)[C@](C)(O)CO.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate?

The InChIKey is SDOTXQRGVGLJGB-BPYSPAQHSA-N. The full InChI is InChI=1S/C24H39N8O10PS/c1-13(2)42-20(35)14(3)29-43(38,44-10-15-19(34)31(6)23(36)30(15)5)41-9-8-40-21(24(4,37)11-33)32-12-26-16-17(32)27-22(25)28-18(16)39-7/h12-15,21,33,37H,8-11H2,1-7H3,(H,29,38)(H2,25,27,28)/t14-,15?,21+,24+,43-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate has a molecular weight of 662.66 g/mol, XLogP of 0.36, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[(1R,2R)-1-(2-amino-6-methoxypurin-9-yl)-2,3-dihydroxy-2-methylpropoxy]ethoxy-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)methylsulfanyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 90382841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).