[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium

C18H34N6O4P+ — CID 11798370

IUPAC[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
SMILESCC(C)OP(=O)(COC(Cn1cnc2c(N)ncnc21)C[N+](C)(C)C)OC(C)C
InChIInChI=1S/C18H34N6O4P/c1-13(2)27-29(25,28-14(3)4)12-26-15(9-24(5,6)7)8-23-11-22-16-17(19)20-10-21-18(16)23/h10-11,13-15H,8-9,12H2,1-7H3,(H2,19,20,21)/q+1
InChIKeyVLOYCXBZINBVCH-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.50
Rot. Bonds11

About [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium

[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium (PubChem CID 11798370) has the molecular formula C18H34N6O4P+ and a molecular weight of 429.48 g/mol. Its IUPAC name is [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
PubChem CID11798370
Molecular FormulaC18H34N6O4P+
Molecular Weight429.48 g/mol
Exact Mass429.24
IUPAC Name[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
SMILESCC(C)OP(=O)(COC(Cn1cnc2c(N)ncnc21)C[N+](C)(C)C)OC(C)C
InChIInChI=1S/C18H34N6O4P/c1-13(2)27-29(25,28-14(3)4)12-26-15(9-24(5,6)7)8-23-11-22-16-17(19)20-10-21-18(16)23/h10-11,13-15H,8-9,12H2,1-7H3,(H2,19,20,21)/q+1
InChIKeyVLOYCXBZINBVCH-UHFFFAOYSA-N
XLogP2.50
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
9-[[1-[di(propan-2-yloxy)phosphorylmethoxy]cyclopropyl]methyl]purin-6-amine
CID 58777433
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
CID 512308
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
9-[[(1R,2S)-1-[di(propan-2-yloxy)phosphorylmethoxy]-2-methylcyclopropyl]methyl]purin-6-amine
CID 90874712
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
9-[(6-aminopurin-9-yl)oxy-(propan-2-yloxymethyl)phosphoryl]oxypurin-6-amine
CID 69163961

Frequently Asked Questions

What is the IUPAC name of [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?
The IUPAC name of [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium (CID 11798370) is [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium.
What is the SMILES notation for [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?
The canonical SMILES for [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium is CC(C)OP(=O)(COC(Cn1cnc2c(N)ncnc21)C[N+](C)(C)C)OC(C)C.
What is the InChIKey of [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?
The InChIKey is VLOYCXBZINBVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O4P/c1-13(2)27-29(25,28-14(3)4)12-26-15(9-24(5,6)7)8-23-11-22-16-17(19)20-10-21-18(16)23/h10-11,13-15H,8-9,12H2,1-7H3,(H2,19,20,21)/q+1.
What are the key properties of [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium?
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium has a molecular weight of 429.48 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium is sourced from PubChem (CID 11798370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).