[(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate

C15H18N7O5P — CID 10763895

IUPAC[(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate
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)/t11-/m0/s1
InChIKeyQCHUIQWZNAWYHL-NSHDSACASA-N
MW407.33 g/mol
LogP-1.62
Rot. Bonds8

About [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate

[(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate (PubChem CID 10763895) has the molecular formula C15H18N7O5P and a molecular weight of 407.33 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate
PubChem CID10763895
Molecular FormulaC15H18N7O5P
Molecular Weight407.33 g/mol
Exact Mass407.11
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate
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)/t11-/m0/s1
InChIKeyQCHUIQWZNAWYHL-NSHDSACASA-N
XLogP-1.62
TPSA186.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[(2S)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethylphosphonic acid
CID 10692758
[(2R)-1-(6-aminopurin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenoxyphosphinic acid
CID 90431958
[(2R)-1-(6-aminopurin-9-yl)-5-tritiooxypentan-2-yl]oxymethylphosphonic acid
CID 161448671
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
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
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate (CID 10763895) is [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate is NC(=O)c1ccc[n+](C[C@@H](Cn2cnc3c(N)ncnc32)OCP(=O)([O-])O)c1.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate?
The InChIKey is QCHUIQWZNAWYHL-NSHDSACASA-N. 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)/t11-/m0/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate?
[(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate has a molecular weight of 407.33 g/mol, XLogP of -1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)-3-(3-carbamoylpyridin-1-ium-1-yl)propan-2-yl]oxymethyl-hydroxyphosphinate is sourced from PubChem (CID 10763895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).