1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate

C26H42N6O7P+ — CID 166551714

About 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate (PubChem CID 166551714) has the molecular formula C26H42N6O7P+ and a molecular weight of 581.63 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate.

Molecular Properties

• Compound Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate
• PubChem CID: 166551714
• Molecular Formula: C26H42N6O7P+
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.28
• IUPAC Name: 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate
• SMILES: CC(Cn1cnc2c(N)ncnc21)OC[P+](=O)NC(C)(C)C(=O)OC1CCCC1.CC(O)C(=O)OC1CCCC1
• InChI: InChI=1S/C18H28N6O4P.C8H14O3/c1-12(8-24-10-22-14-15(19)20-9-21-16(14)24)27-11-29(26)23-18(2,3)17(25)28-13-6-4-5-7-13;1-6(9)8(10)11-7-4-2-3-5-7/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,26)(H2,19,20,21);6-7,9H,2-5H2,1H3/q+1
• InChIKey: XQYYZGQIQQGXQJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 180.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate?

The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate (CID 166551714) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate.

What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate?

The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate is CC(Cn1cnc2c(N)ncnc21)OC[P+](=O)NC(C)(C)C(=O)OC1CCCC1.CC(O)C(=O)OC1CCCC1.

What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate?

The InChIKey is XQYYZGQIQQGXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4P.C8H14O3/c1-12(8-24-10-22-14-15(19)20-9-21-16(14)24)27-11-29(26)23-18(2,3)17(25)28-13-6-4-5-7-13;1-6(9)8(10)11-7-4-2-3-5-7/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,26)(H2,19,20,21);6-7,9H,2-5H2,1H3/q+1;.

What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate?

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate has a molecular weight of 581.63 g/mol, XLogP of 3.22, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate is sourced from PubChem (CID 166551714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).