(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol

C21H22N5O5P — CID 71101930

IUPAC(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol
SMILESCC1(O)C(O)[C@@H](COPOc2cccc3ccccc23)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C21H22N5O5P/c1-21(28)17(27)15(30-20(21)26-11-25-16-18(22)23-10-24-19(16)26)9-29-32-31-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,15,17,20,27-28,32H,9H2,1H3,(H2,22,23,24)/t15-,17?,20-,21?/m1/s1
InChIKeyUTORBLGBILDTDT-PJCUBKEHSA-N
MW455.41 g/mol
LogP2.18
Rot. Bonds6

About (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol

(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol (PubChem CID 71101930) has the molecular formula C21H22N5O5P and a molecular weight of 455.41 g/mol. Its IUPAC name is (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol
PubChem CID71101930
Molecular FormulaC21H22N5O5P
Molecular Weight455.41 g/mol
Exact Mass455.14
IUPAC Name(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol
SMILESCC1(O)C(O)[C@@H](COPOc2cccc3ccccc23)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C21H22N5O5P/c1-21(28)17(27)15(30-20(21)26-11-25-16-18(22)23-10-24-19(16)26)9-29-32-31-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,15,17,20,27-28,32H,9H2,1H3,(H2,22,23,24)/t15-,17?,20-,21?/m1/s1
InChIKeyUTORBLGBILDTDT-PJCUBKEHSA-N
XLogP2.18
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657046
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 11168324
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[(2R,6S)-6-(2,3-difluorophenyl)-4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
CID 71013089
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoic acid
CID 90083279
[(1S)-1-phenylethyl] (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methylsulfanylpurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 46852792
tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 147862472
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol (CID 71101930) is (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol is CC1(O)C(O)[C@@H](COPOc2cccc3ccccc23)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol?
The InChIKey is UTORBLGBILDTDT-PJCUBKEHSA-N. The full InChI is InChI=1S/C21H22N5O5P/c1-21(28)17(27)15(30-20(21)26-11-25-16-18(22)23-10-24-19(16)26)9-29-32-31-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,15,17,20,27-28,32H,9H2,1H3,(H2,22,23,24)/t15-,17?,20-,21?/m1/s1.
What are the key properties of (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol?
(2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol has a molecular weight of 455.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-aminopurin-9-yl)-3-methyl-5-(naphthalen-1-yloxyphosphanyloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71101930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).