methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate

C16H26N7O6P — CID 163497502

About methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate

methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 163497502) has the molecular formula C16H26N7O6P and a molecular weight of 443.40 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 163497502
• Molecular Formula: C16H26N7O6P
• Molecular Weight: 443.40 g/mol
• Exact Mass: 443.17
• IUPAC Name: methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(C)=O
• InChI: InChI=1S/C16H26N7O6P/c1-9(11(3)24)21-30(27,22-10(2)15(26)28-4)8-29-6-5-23-7-18-12-13(23)19-16(17)20-14(12)25/h7,9-10H,5-6,8H2,1-4H3,(H2,21,22,27)(H3,17,19,20,25)/t9-,10+,30?/m0/s1
• InChIKey: ACIYPRVLYJZSGC-ZLOQUGDKSA-N
• XLogP: -0.41
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.40
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate (CID 163497502) is methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate is COC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(C)=O.

What is the InChIKey of methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is ACIYPRVLYJZSGC-ZLOQUGDKSA-N. The full InChI is InChI=1S/C16H26N7O6P/c1-9(11(3)24)21-30(27,22-10(2)15(26)28-4)8-29-6-5-23-7-18-12-13(23)19-16(17)20-14(12)25/h7,9-10H,5-6,8H2,1-4H3,(H2,21,22,27)(H3,17,19,20,25)/t9-,10+,30?/m0/s1.

What are the key properties of methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 443.40 g/mol, XLogP of -0.41, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 163497502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).