2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate

C23H40N7O8P — CID 155533865

About 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate

2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 155533865) has the molecular formula C23H40N7O8P and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 155533865
• Molecular Formula: C23H40N7O8P
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.27
• IUPAC Name: 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCOC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C23H40N7O8P/c1-14(2)17(24)22(31)34-6-8-37-39(33,38-9-7-35-23(32)18(25)15(3)4)13-36-16(5)10-30-12-29-19-20(26)27-11-28-21(19)30/h11-12,14-18H,6-10,13,24-25H2,1-5H3,(H2,26,27,28)/t16-,17+,18+/m1/s1
• InChIKey: VZOBGAYZIKKULW-SQNIBIBYSA-N
• XLogP: 1.05
• TPSA: 219.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate (CID 155533865) is 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCOC(=O)[C@@H](N)C(C)C.

What is the InChIKey of 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is VZOBGAYZIKKULW-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H40N7O8P/c1-14(2)17(24)22(31)34-6-8-37-39(33,38-9-7-35-23(32)18(25)15(3)4)13-36-16(5)10-30-12-29-19-20(26)27-11-28-21(19)30/h11-12,14-18H,6-10,13,24-25H2,1-5H3,(H2,26,27,28)/t16-,17+,18+/m1/s1.

What are the key properties of 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate?

2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 573.59 g/mol, XLogP of 1.05, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155533865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).