[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H26N5O6P — CID 146507074

IUPAC[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCCC4)ncnc32)O1
InChIInChI=1S/C17H26N5O6P/c23-13-6-12(7-27-10-29(24,25)26)28-17(13)22-9-20-14-15(18-8-19-16(14)22)21-11-4-2-1-3-5-11/h8-9,11-13,17,23H,1-7,10H2,(H,18,19,21)(H2,24,25,26)/t12-,13+,17+/m0/s1
InChIKeyMNGFIHDRMZRNEM-OGHNNQOOSA-N
MW427.40 g/mol
LogP1.37
Rot. Bonds7

About [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146507074) has the molecular formula C17H26N5O6P and a molecular weight of 427.40 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146507074
Molecular FormulaC17H26N5O6P
Molecular Weight427.40 g/mol
Exact Mass427.16
IUPAC Name[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCCC4)ncnc32)O1
InChIInChI=1S/C17H26N5O6P/c23-13-6-12(7-27-10-29(24,25)26)28-17(13)22-9-20-14-15(18-8-19-16(14)22)21-11-4-2-1-3-5-11/h8-9,11-13,17,23H,1-7,10H2,(H,18,19,21)(H2,24,25,26)/t12-,13+,17+/m0/s1
InChIKeyMNGFIHDRMZRNEM-OGHNNQOOSA-N
XLogP1.37
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 162470644
[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146472837
[(2S,4R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
1-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 21074565
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
CID 71351377
[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 146506625

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146507074) is [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCCC4)ncnc32)O1.
What is the InChIKey of [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is MNGFIHDRMZRNEM-OGHNNQOOSA-N. The full InChI is InChI=1S/C17H26N5O6P/c23-13-6-12(7-27-10-29(24,25)26)28-17(13)22-9-20-14-15(18-8-19-16(14)22)21-11-4-2-1-3-5-11/h8-9,11-13,17,23H,1-7,10H2,(H,18,19,21)(H2,24,25,26)/t12-,13+,17+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 427.40 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146507074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).