[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid

C13H20N5O5P — CID 57187218

IUPAC[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(O)C1CC(n2cnc3c(N)ncnc32)C1CO
InChIInChI=1S/C13H20N5O5P/c1-2-23-24(21,22)13(20)7-3-9(8(7)4-19)18-6-17-10-11(14)15-5-16-12(10)18/h5-9,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)
InChIKeyVZVNWSSLFNXIND-UHFFFAOYSA-N
MW357.31 g/mol
LogP0.12
Rot. Bonds6

About [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid

[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid (PubChem CID 57187218) has the molecular formula C13H20N5O5P and a molecular weight of 357.31 g/mol. Its IUPAC name is [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid
PubChem CID57187218
Molecular FormulaC13H20N5O5P
Molecular Weight357.31 g/mol
Exact Mass357.12
IUPAC Name[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(O)C1CC(n2cnc3c(N)ncnc32)C1CO
InChIInChI=1S/C13H20N5O5P/c1-2-23-24(21,22)13(20)7-3-9(8(7)4-19)18-6-17-10-11(14)15-5-16-12(10)18/h5-9,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)
InChIKeyVZVNWSSLFNXIND-UHFFFAOYSA-N
XLogP0.12
TPSA156.61 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 ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018865
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
cis-(2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentan-1-one
CID 11987727
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
CID 22211347
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[[(1R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-dimethoxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589599

Frequently Asked Questions

What is the IUPAC name of [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid?
The IUPAC name of [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid (CID 57187218) is [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid.
What is the SMILES notation for [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid?
The canonical SMILES for [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(O)C1CC(n2cnc3c(N)ncnc32)C1CO.
What is the InChIKey of [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid?
The InChIKey is VZVNWSSLFNXIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5O5P/c1-2-23-24(21,22)13(20)7-3-9(8(7)4-19)18-6-17-10-11(14)15-5-16-12(10)18/h5-9,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16).
What are the key properties of [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid?
[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid has a molecular weight of 357.31 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 57187218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).