[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

C15H20ClN4O7P — CID 144952602

IUPAC[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
SMILESCCOC(=O)[C@H](OC[C@@H]1CC[C@H](n2cnc3c(C)nc(Cl)nc32)O1)P(=O)(O)O
InChIInChI=1S/C15H20ClN4O7P/c1-3-25-13(21)14(28(22,23)24)26-6-9-4-5-10(27-9)20-7-17-11-8(2)18-15(16)19-12(11)20/h7,9-10,14H,3-6H2,1-2H3,(H2,22,23,24)/t9-,10+,14+/m0/s1
InChIKeyAUYQJKUQUPEXAG-IMSIIYSGSA-N
MW434.77 g/mol
LogP1.55
Rot. Bonds7

About [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid

[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (PubChem CID 144952602) has the molecular formula C15H20ClN4O7P and a molecular weight of 434.77 g/mol. Its IUPAC name is [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
PubChem CID144952602
Molecular FormulaC15H20ClN4O7P
Molecular Weight434.77 g/mol
Exact Mass434.08
IUPAC Name[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
SMILESCCOC(=O)[C@H](OC[C@@H]1CC[C@H](n2cnc3c(C)nc(Cl)nc32)O1)P(=O)(O)O
InChIInChI=1S/C15H20ClN4O7P/c1-3-25-13(21)14(28(22,23)24)26-6-9-4-5-10(27-9)20-7-17-11-8(2)18-15(16)19-12(11)20/h7,9-10,14H,3-6H2,1-2H3,(H2,22,23,24)/t9-,10+,14+/m0/s1
InChIKeyAUYQJKUQUPEXAG-IMSIIYSGSA-N
XLogP1.55
TPSA145.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
CID 144952503
[1-[[(5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 156543824
[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 159684610
[(1R)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469629
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
[(1S)-1-[[(2R,3S,4R,5R)-5-(2-chloro-6-ethoxypurin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 144952551
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912
[(1R)-1-[[(2R,3R,4R,5R)-5-(6-benzamido-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469422
[(1R)-1-[[(2R,3R,4S,5R)-5-[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 134326810

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid (CID 144952602) is [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is CCOC(=O)[C@H](OC[C@@H]1CC[C@H](n2cnc3c(C)nc(Cl)nc32)O1)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?
The InChIKey is AUYQJKUQUPEXAG-IMSIIYSGSA-N. The full InChI is InChI=1S/C15H20ClN4O7P/c1-3-25-13(21)14(28(22,23)24)26-6-9-4-5-10(27-9)20-7-17-11-8(2)18-15(16)19-12(11)20/h7,9-10,14H,3-6H2,1-2H3,(H2,22,23,24)/t9-,10+,14+/m0/s1.
What are the key properties of [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid?
[(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid has a molecular weight of 434.77 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,5R)-5-(2-chloro-6-methylpurin-9-yl)oxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 144952602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).