2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid

C27H45N6O5P — CID 72503046

IUPAC2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C27H45N6O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(34)32-25-24-26(30-21-29-25)33(22-31-24)19-20-38-23-39(35,36)37/h6-7,9-10,21-22H,2-5,8,11-20,23H2,1H3,(H2,35,36,37)(H2,28,29,30,32,34)
InChIKeyQNRVKVBMLXXYNV-UHFFFAOYSA-N
MW564.67 g/mol
LogP5.91
Rot. Bonds21

About 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid

2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid (PubChem CID 72503046) has the molecular formula C27H45N6O5P and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid
PubChem CID72503046
Molecular FormulaC27H45N6O5P
Molecular Weight564.67 g/mol
Exact Mass564.32
IUPAC Name2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid
SMILESCCCCCC=CCC=CCCCCCCCCNC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)O
InChIInChI=1S/C27H45N6O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(34)32-25-24-26(30-21-29-25)33(22-31-24)19-20-38-23-39(35,36)37/h6-7,9-10,21-22H,2-5,8,11-20,23H2,1H3,(H2,35,36,37)(H2,28,29,30,32,34)
InChIKeyQNRVKVBMLXXYNV-UHFFFAOYSA-N
XLogP5.91
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]purin-9-yl]ethoxymethylphosphonic acid
CID 59058228
9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-amine;2-[6-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]purin-9-yl]ethoxymethylphosphonic acid;[(9Z,12Z)-octadeca-9,12-dienyl] N-[9-[2-(dimethylphosphorylmethoxy)ethyl]purin-6-yl]carbamate
CID 159310136
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
CID 25157574
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
[4-[(2S)-2-amino-3-[[(Z)-octadec-9-enyl]amino]-3-oxopropyl]phenoxy]-[[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl]phosphinic acid
CID 139454185
1-octadec-9-enyl-3-propylurea
CID 85374995
9-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexyl]-N-pentadecylpurin-6-amine
CID 132574870
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
tert-butyl N-[2-[[9-(4-aminobutyl)purin-6-yl]amino]ethyl]carbamate;tert-butyl N-[2-[(9-pentylpurin-6-yl)amino]ethyl]carbamate
CID 162004340
2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-N-[(9Z,12Z)-octadeca-9,12-dienyl]pyridine-4-carboxamide
CID 90399327
[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 141050027

Frequently Asked Questions

What is the IUPAC name of 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid?
The IUPAC name of 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid (CID 72503046) is 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid is CCCCCC=CCC=CCCCCCCCCNC(=O)Nc1ncnc2c1ncn2CCOCP(=O)(O)O.
What is the InChIKey of 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid?
The InChIKey is QNRVKVBMLXXYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N6O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(34)32-25-24-26(30-21-29-25)33(22-31-24)19-20-38-23-39(35,36)37/h6-7,9-10,21-22H,2-5,8,11-20,23H2,1H3,(H2,35,36,37)(H2,28,29,30,32,34).
What are the key properties of 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid?
2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid has a molecular weight of 564.67 g/mol, XLogP of 5.91, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(octadeca-9,12-dienylcarbamoylamino)purin-9-yl]ethoxymethylphosphonic acid is sourced from PubChem (CID 72503046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).