[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid

C11H18N5O6P — CID 54445311

IUPAC[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COC(CO)COn1cnc2c(N)ncnc21
InChIInChI=1S/C11H18N5O6P/c1-2-22-23(18,19)7-20-8(3-17)4-21-16-6-15-9-10(12)13-5-14-11(9)16/h5-6,8,17H,2-4,7H2,1H3,(H,18,19)(H2,12,13,14)
InChIKeyWRBPXYKMRNWPEX-UHFFFAOYSA-N
MW347.27 g/mol
LogP-0.61
Rot. Bonds9

About [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid

[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid (PubChem CID 54445311) has the molecular formula C11H18N5O6P and a molecular weight of 347.27 g/mol. Its IUPAC name is [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
PubChem CID54445311
Molecular FormulaC11H18N5O6P
Molecular Weight347.27 g/mol
Exact Mass347.10
IUPAC Name[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COC(CO)COn1cnc2c(N)ncnc21
InChIInChI=1S/C11H18N5O6P/c1-2-22-23(18,19)7-20-8(3-17)4-21-16-6-15-9-10(12)13-5-14-11(9)16/h5-6,8,17H,2-4,7H2,1H3,(H,18,19)(H2,12,13,14)
InChIKeyWRBPXYKMRNWPEX-UHFFFAOYSA-N
XLogP-0.61
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-diaminopurin-9-yl)oxy-2-(diethoxyphosphorylmethoxy)propan-1-ol
CID 19795209
2-[(6-aminopurin-9-yl)oxymethyl]-4-diethoxyphosphorylbutan-1-ol
CID 19808652
[2-[(6-aminopurin-9-yl)oxymethyl]-3-hydroxypropoxy]methylphosphonic acid
CID 19993507
2-(6-aminopurin-9-yl)oxyethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 10363787
[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
CID 3009295
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 10031478
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
[(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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
CID 153308824

Frequently Asked Questions

What is the IUPAC name of [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid?
The IUPAC name of [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid (CID 54445311) is [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid.
What is the SMILES notation for [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid?
The canonical SMILES for [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid is CCOP(=O)(O)COC(CO)COn1cnc2c(N)ncnc21.
What is the InChIKey of [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid?
The InChIKey is WRBPXYKMRNWPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O6P/c1-2-22-23(18,19)7-20-8(3-17)4-21-16-6-15-9-10(12)13-5-14-11(9)16/h5-6,8,17H,2-4,7H2,1H3,(H,18,19)(H2,12,13,14).
What are the key properties of [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid?
[1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid has a molecular weight of 347.27 g/mol, XLogP of -0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-aminopurin-9-yl)oxy-3-hydroxypropan-2-yl]oxymethyl-ethoxyphosphinic acid is sourced from PubChem (CID 54445311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).