[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid

C20H20N5O6P — CID 118952572

IUPAC[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
SMILESCC(OC(Oc1ccccc1)(Oc1ccccc1)P(=O)(O)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C20H20N5O6P/c1-14(25-13-24-17-18(21)22-12-23-19(17)25)29-20(32(26,27)28,30-15-8-4-2-5-9-15)31-16-10-6-3-7-11-16/h2-14H,1H3,(H2,21,22,23)(H2,26,27,28)
InChIKeyVJRYTASXIXPXGG-UHFFFAOYSA-N
MW457.38 g/mol
LogP2.89
Rot. Bonds8

About [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid

[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid (PubChem CID 118952572) has the molecular formula C20H20N5O6P and a molecular weight of 457.38 g/mol. Its IUPAC name is [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid.

Molecular Properties

Compound Name[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
PubChem CID118952572
Molecular FormulaC20H20N5O6P
Molecular Weight457.38 g/mol
Exact Mass457.12
IUPAC Name[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
SMILESCC(OC(Oc1ccccc1)(Oc1ccccc1)P(=O)(O)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C20H20N5O6P/c1-14(25-13-24-17-18(21)22-12-23-19(17)25)29-20(32(26,27)28,30-15-8-4-2-5-9-15)31-16-10-6-3-7-11-16/h2-14H,1H3,(H2,21,22,23)(H2,26,27,28)
InChIKeyVJRYTASXIXPXGG-UHFFFAOYSA-N
XLogP2.89
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[1-(6-aminopurin-9-yl)propan-2-yloxy-diethoxymethyl]phosphonic acid
CID 175017276
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol
CID 129212729
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(6-aminopurin-9-yl)propanamide
CID 167947694

Frequently Asked Questions

What is the IUPAC name of [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid?
The IUPAC name of [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid (CID 118952572) is [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid.
What is the SMILES notation for [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid?
The canonical SMILES for [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid is CC(OC(Oc1ccccc1)(Oc1ccccc1)P(=O)(O)O)n1cnc2c(N)ncnc21.
What is the InChIKey of [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid?
The InChIKey is VJRYTASXIXPXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N5O6P/c1-14(25-13-24-17-18(21)22-12-23-19(17)25)29-20(32(26,27)28,30-15-8-4-2-5-9-15)31-16-10-6-3-7-11-16/h2-14H,1H3,(H2,21,22,23)(H2,26,27,28).
What are the key properties of [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid?
[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid has a molecular weight of 457.38 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid is sourced from PubChem (CID 118952572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).