9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine

C29H50N5O3PS — CID 167651718

About 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 167651718) has the molecular formula C29H50N5O3PS and a molecular weight of 579.79 g/mol. Its IUPAC name is 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine
• PubChem CID: 167651718
• Molecular Formula: C29H50N5O3PS
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.34
• IUPAC Name: 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine
• SMILES: C#CCCCCCCCCCCCCCCSCCCOP(C)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C29H50N5O3PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-39-21-18-19-37-38(3,35)25-36-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34/h1,23-24,26H,5-22,25H2,2-3H3,(H2,30,31,32)/t26-,38?/m1/s1
• InChIKey: QRAIAELKZYGUSN-MJZSQRDVSA-N
• XLogP: 7.52
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine?

The IUPAC name of 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine (CID 167651718) is 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine.

What is the SMILES notation for 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine?

The canonical SMILES for 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine is C#CCCCCCCCCCCCCCCSCCCOP(C)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine?

The InChIKey is QRAIAELKZYGUSN-MJZSQRDVSA-N. The full InChI is InChI=1S/C29H50N5O3PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-39-21-18-19-37-38(3,35)25-36-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34/h1,23-24,26H,5-22,25H2,2-3H3,(H2,30,31,32)/t26-,38?/m1/s1.

What are the key properties of 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine?

9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 579.79 g/mol, XLogP of 7.52, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 167651718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).