(3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid

C22H38N7O6P — CID 126568989

About (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid

(3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid (PubChem CID 126568989) has the molecular formula C22H38N7O6P and a molecular weight of 527.56 g/mol. Its IUPAC name is (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
• PubChem CID: 126568989
• Molecular Formula: C22H38N7O6P
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.26
• IUPAC Name: (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid
• SMILES: CCCCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)CC(=O)O
• InChI: InChI=1S/C22H38N7O6P/c1-6-7-8-9-34-21(32)22(4,5)28-36(33,27-15(2)10-17(30)31)14-35-16(3)11-29-13-26-18-19(23)24-12-25-20(18)29/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,31)(H2,23,24,25)(H2,27,28,33)/t15-,16-,36?/m0/s1
• InChIKey: SKPZDDAJNWTBSG-KZHMPFFLSA-N
• XLogP: 2.52
• TPSA: 183.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	2.52
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 (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid?

The IUPAC name of (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid (CID 126568989) is (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid.

What is the SMILES notation for (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid?

The canonical SMILES for (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid is CCCCCOC(=O)C(C)(C)NP(=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)CC(=O)O.

What is the InChIKey of (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid?

The InChIKey is SKPZDDAJNWTBSG-KZHMPFFLSA-N. The full InChI is InChI=1S/C22H38N7O6P/c1-6-7-8-9-34-21(32)22(4,5)28-36(33,27-15(2)10-17(30)31)14-35-16(3)11-29-13-26-18-19(23)24-12-25-20(18)29/h12-13,15-16H,6-11,14H2,1-5H3,(H,30,31)(H2,23,24,25)(H2,27,28,33)/t15-,16-,36?/m0/s1.

What are the key properties of (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid?

(3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid has a molecular weight of 527.56 g/mol, XLogP of 2.52, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]phosphoryl]amino]butanoic acid is sourced from PubChem (CID 126568989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).