2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid

C12H20N7O4P — CID 10861234

IUPAC2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
SMILESNc1nc(N2CCNCC2)c2ncn(CCOCP(=O)(O)O)c2n1
InChIInChI=1S/C12H20N7O4P/c13-12-16-10(18-3-1-14-2-4-18)9-11(17-12)19(7-15-9)5-6-23-8-24(20,21)22/h7,14H,1-6,8H2,(H2,13,16,17)(H2,20,21,22)
InChIKeyFYRVOGXWPKLOCY-UHFFFAOYSA-N
MW357.31 g/mol
LogP-1.03
Rot. Bonds6

About 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid

2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid (PubChem CID 10861234) has the molecular formula C12H20N7O4P and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
PubChem CID10861234
Molecular FormulaC12H20N7O4P
Molecular Weight357.31 g/mol
Exact Mass357.13
IUPAC Name2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
SMILESNc1nc(N2CCNCC2)c2ncn(CCOCP(=O)(O)O)c2n1
InChIInChI=1S/C12H20N7O4P/c13-12-16-10(18-3-1-14-2-4-18)9-11(17-12)19(7-15-9)5-6-23-8-24(20,21)22/h7,14H,1-6,8H2,(H2,13,16,17)(H2,20,21,22)
InChIKeyFYRVOGXWPKLOCY-UHFFFAOYSA-N
XLogP-1.03
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
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-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
[1-[(2-amino-6-morpholin-4-ylpurin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
CID 10178040
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
2-methoxy-9-(2-methoxyethyl)-6-piperazin-1-ylpurine;dihydrochloride
CID 70047208
3-(2-amino-6-piperazin-1-ylpurin-9-yl)-N-hexyl-N-methylpropanamide
CID 143467207
2-[2-amino-6-(benzotriazol-1-yloxy)purin-9-yl]ethoxymethylphosphonic acid
CID 118972725
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
CID 24888133
2-[[2-amino-9-[2-(phosphonomethoxy)ethyl]purin-6-yl]amino]-4-methylpentanoic acid
CID 44583132
9-(2-methoxyethyl)-6-piperazin-1-ylpurine
CID 155941203
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid (CID 10861234) is 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid is Nc1nc(N2CCNCC2)c2ncn(CCOCP(=O)(O)O)c2n1.
What is the InChIKey of 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid?
The InChIKey is FYRVOGXWPKLOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N7O4P/c13-12-16-10(18-3-1-14-2-4-18)9-11(17-12)19(7-15-9)5-6-23-8-24(20,21)22/h7,14H,1-6,8H2,(H2,13,16,17)(H2,20,21,22).
What are the key properties of 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid?
2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid has a molecular weight of 357.31 g/mol, XLogP of -1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 10861234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).