[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid

C15H19N7O5P+ — CID 10692758

IUPAC[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid
SMILESNC(=O)c1ccc[n+](C[C@H](Cn2cnc3c(N)ncnc32)OCP(=O)(O)O)c1
InChIInChI=1S/C15H18N7O5P/c16-13-12-15(19-7-18-13)22(8-20-12)6-11(27-9-28(24,25)26)5-21-3-1-2-10(4-21)14(17)23/h1-4,7-8,11H,5-6,9H2,(H5-,16,17,18,19,23,24,25,26)/p+1/t11-/m1/s1
InChIKeyQCHUIQWZNAWYHL-LLVKDONJSA-O
MW408.34 g/mol
LogP-0.98
Rot. Bonds8

About [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid

[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 10692758) has the molecular formula C15H19N7O5P+ and a molecular weight of 408.34 g/mol. Its IUPAC name is [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID10692758
Molecular FormulaC15H19N7O5P+
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC Name[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid
SMILESNC(=O)c1ccc[n+](C[C@H](Cn2cnc3c(N)ncnc32)OCP(=O)(O)O)c1
InChIInChI=1S/C15H18N7O5P/c16-13-12-15(19-7-18-13)22(8-20-12)6-11(27-9-28(24,25)26)5-21-3-1-2-10(4-21)14(17)23/h1-4,7-8,11H,5-6,9H2,(H5-,16,17,18,19,23,24,25,26)/p+1/t11-/m1/s1
InChIKeyQCHUIQWZNAWYHL-LLVKDONJSA-O
XLogP-0.98
TPSA183.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate
CID 10763895
[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
CID 161448671
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid (CID 10692758) is [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid is NC(=O)c1ccc[n+](C[C@H](Cn2cnc3c(N)ncnc32)OCP(=O)(O)O)c1.
What is the InChIKey of [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is QCHUIQWZNAWYHL-LLVKDONJSA-O. The full InChI is InChI=1S/C15H18N7O5P/c16-13-12-15(19-7-18-13)22(8-20-12)6-11(27-9-28(24,25)26)5-21-3-1-2-10(4-21)14(17)23/h1-4,7-8,11H,5-6,9H2,(H5-,16,17,18,19,23,24,25,26)/p+1/t11-/m1/s1.
What are the key properties of [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 408.34 g/mol, XLogP of -0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 10692758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).