[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid

C10H16N5O5P — CID 164613286

IUPAC[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C(CCP(=O)(O)O)OCCO
InChIInChI=1S/C10H16N5O5P/c11-9-8-10(13-5-12-9)15(6-14-8)7(20-3-2-16)1-4-21(17,18)19/h5-7,16H,1-4H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyYNDPWSUOTXQGFJ-UHFFFAOYSA-N
MW317.24 g/mol
LogP-0.52
Rot. Bonds7

About [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid

[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid (PubChem CID 164613286) has the molecular formula C10H16N5O5P and a molecular weight of 317.24 g/mol. Its IUPAC name is [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid.

Molecular Properties

Compound Name[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
PubChem CID164613286
Molecular FormulaC10H16N5O5P
Molecular Weight317.24 g/mol
Exact Mass317.09
IUPAC Name[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
SMILESNc1ncnc2c1ncn2C(CCP(=O)(O)O)OCCO
InChIInChI=1S/C10H16N5O5P/c11-9-8-10(13-5-12-9)15(6-14-8)7(20-3-2-16)1-4-21(17,18)19/h5-7,16H,1-4H2,(H2,11,12,13)(H2,17,18,19)
InChIKeyYNDPWSUOTXQGFJ-UHFFFAOYSA-N
XLogP-0.52
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164613694
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[3-[(6-aminopurin-9-yl)oxymethyl]-4-hydroxybutyl]phosphonic acid
CID 3009295
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[(3R)-4-(6-aminopurin-9-yl)-3-hydroxybutyl]phosphonic acid
CID 146313430
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692

Frequently Asked Questions

What is the IUPAC name of [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid?
The IUPAC name of [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid (CID 164613286) is [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid.
What is the SMILES notation for [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid?
The canonical SMILES for [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid is Nc1ncnc2c1ncn2C(CCP(=O)(O)O)OCCO.
What is the InChIKey of [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid?
The InChIKey is YNDPWSUOTXQGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O5P/c11-9-8-10(13-5-12-9)15(6-14-8)7(20-3-2-16)1-4-21(17,18)19/h5-7,16H,1-4H2,(H2,11,12,13)(H2,17,18,19).
What are the key properties of [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid?
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid has a molecular weight of 317.24 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid is sourced from PubChem (CID 164613286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).