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

C18H28N6O4P+ — CID 166551715

IUPAC1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium
SMILESCC(Cn1cnc2c(N)ncnc21)OC[P+](=O)NC(C)(C)C(=O)OC1CCCC1
InChIInChI=1S/C18H28N6O4P/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/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,26)(H2,19,20,21)/q+1
InChIKeyBNVWQVKXEFVDEY-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.37
Rot. Bonds9

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

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium (PubChem CID 166551715) has the molecular formula C18H28N6O4P+ and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium
PubChem CID166551715
Molecular FormulaC18H28N6O4P+
Molecular Weight423.43 g/mol
Exact Mass423.19
IUPAC Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium
SMILESCC(Cn1cnc2c(N)ncnc21)OC[P+](=O)NC(C)(C)C(=O)OC1CCCC1
InChIInChI=1S/C18H28N6O4P/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/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,26)(H2,19,20,21)/q+1
InChIKeyBNVWQVKXEFVDEY-UHFFFAOYSA-N
XLogP2.37
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;cyclopentyl 2-hydroxypropanoate
CID 166551714
cyclopentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 162724806
cyclohexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 137360515
cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360708
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxypropanoate
CID 166551778
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-pentoxypropan-2-yl)amino]-oxophosphanium;propan-2-yl 2-hydroxyacetate
CID 166551598
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
CID 138686089
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]phosphonamidic acid
CID 126568925
2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2-cyclopentyloxy-2-oxoethoxy)phosphoryl]amino]-2-methylpropanoic acid
CID 166728538
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-isocyanophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 153426474
cyclopentyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 166551668

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?
The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium (CID 166551715) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium.
What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium?
The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium is CC(Cn1cnc2c(N)ncnc21)OC[P+](=O)NC(C)(C)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?
The InChIKey is BNVWQVKXEFVDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4P/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/h9-10,12-13H,4-8,11H2,1-3H3,(H,23,26)(H2,19,20,21)/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?
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]-oxophosphanium has a molecular weight of 423.43 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 166551715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).