2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid

C18H24N5O5PS — CID 24888133

IUPAC2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
SMILESCCCCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)O)cc1
InChIInChI=1S/C18H24N5O5PS/c1-2-3-9-28-13-4-6-14(7-5-13)30-17-15-16(21-18(19)22-17)23(11-20-15)8-10-27-12-29(24,25)26/h4-7,11H,2-3,8-10,12H2,1H3,(H2,19,21,22)(H2,24,25,26)
InChIKeyMMTUOLQEDLBXNJ-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.89
Rot. Bonds11

About 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid

2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid (PubChem CID 24888133) has the molecular formula C18H24N5O5PS and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
PubChem CID24888133
Molecular FormulaC18H24N5O5PS
Molecular Weight453.46 g/mol
Exact Mass453.12
IUPAC Name2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
SMILESCCCCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)O)cc1
InChIInChI=1S/C18H24N5O5PS/c1-2-3-9-28-13-4-6-14(7-5-13)30-17-15-16(21-18(19)22-17)23(11-20-15)8-10-27-12-29(24,25)26/h4-7,11H,2-3,8-10,12H2,1H3,(H2,19,21,22)(H2,24,25,26)
InChIKeyMMTUOLQEDLBXNJ-UHFFFAOYSA-N
XLogP2.89
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886969
2-[2-amino-6-(3-propoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24885544
[[2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-[formyloxy(propan-2-yloxy)methoxy]phosphoryl]oxy-propan-2-yloxymethyl] formate
CID 89286896
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
2-[2-amino-6-(3-hydroxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethyl)phosphinic acid
CID 24887687
2-(2-amino-6-propoxypurin-9-yl)ethoxymethylphosphonic acid;butyl (2S)-2-[[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 159087368
[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid
CID 24886714
2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
CID 10861234
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
6-(1,3-benzodioxol-5-ylsulfanyl)-9-[2-[bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]purin-2-amine
CID 15987242
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate
CID 89048794

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid?
The IUPAC name of 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid (CID 24888133) is 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid is CCCCOc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)O)cc1.
What is the InChIKey of 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid?
The InChIKey is MMTUOLQEDLBXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O5PS/c1-2-3-9-28-13-4-6-14(7-5-13)30-17-15-16(21-18(19)22-17)23(11-20-15)8-10-27-12-29(24,25)26/h4-7,11H,2-3,8-10,12H2,1H3,(H2,19,21,22)(H2,24,25,26).
What are the key properties of 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid?
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid has a molecular weight of 453.46 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid is sourced from PubChem (CID 24888133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).