[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate

C22H28N5O5P — CID 57161599

IUPAC[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate
SMILESCCOP(CC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(=O)c1ccccc1)OCC
InChIInChI=1S/C22H28N5O5P/c1-3-30-33(31-4-2)12-16-10-18(27-14-26-19-20(23)24-13-25-21(19)27)32-17(16)11-29-22(28)15-8-6-5-7-9-15/h5-9,13-14,16-18H,3-4,10-12H2,1-2H3,(H2,23,24,25)/t16?,17-,18-/m1/s1
InChIKeyMXNABYYTNLARCQ-UKKPGEIXSA-N
MW473.47 g/mol
LogP3.55
Rot. Bonds10

About [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate

[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate (PubChem CID 57161599) has the molecular formula C22H28N5O5P and a molecular weight of 473.47 g/mol. Its IUPAC name is [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate
PubChem CID57161599
Molecular FormulaC22H28N5O5P
Molecular Weight473.47 g/mol
Exact Mass473.18
IUPAC Name[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate
SMILESCCOP(CC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(=O)c1ccccc1)OCC
InChIInChI=1S/C22H28N5O5P/c1-3-30-33(31-4-2)12-16-10-18(27-14-26-19-20(23)24-13-25-21(19)27)32-17(16)11-29-22(28)15-8-6-5-7-9-15/h5-9,13-14,16-18H,3-4,10-12H2,1-2H3,(H2,23,24,25)/t16?,17-,18-/m1/s1
InChIKeyMXNABYYTNLARCQ-UKKPGEIXSA-N
XLogP3.55
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 54493531
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
CID 143308708
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
CID 42614942
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 13097157

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate (CID 57161599) is [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate is CCOP(CC1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(=O)c1ccccc1)OCC.
What is the InChIKey of [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is MXNABYYTNLARCQ-UKKPGEIXSA-N. The full InChI is InChI=1S/C22H28N5O5P/c1-3-30-33(31-4-2)12-16-10-18(27-14-26-19-20(23)24-13-25-21(19)27)32-17(16)11-29-22(28)15-8-6-5-7-9-15/h5-9,13-14,16-18H,3-4,10-12H2,1-2H3,(H2,23,24,25)/t16?,17-,18-/m1/s1.
What are the key properties of [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate?
[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 473.47 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 57161599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).