[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate

C21H30N4O7 — CID 15115700

IUPAC[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](O)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C21H30N4O7/c1-4-6-8-14(26)30-10-13-18(32-15(27)9-7-5-2)17(28)21(31-13)25-12-24-16-19(25)22-11-23-20(16)29-3/h11-13,17-18,21,28H,4-10H2,1-3H3/t13-,17+,18-,21-/m1/s1
InChIKeyULWSVESGINGLGI-AXMDWLFASA-N
MW450.49 g/mol
LogP1.93
Rot. Bonds11

About [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate

[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate (PubChem CID 15115700) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
PubChem CID15115700
Molecular FormulaC21H30N4O7
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Name[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](O)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C21H30N4O7/c1-4-6-8-14(26)30-10-13-18(32-15(27)9-7-5-2)17(28)21(31-13)25-12-24-16-19(25)22-11-23-20(16)29-3/h11-13,17-18,21,28H,4-10H2,1-3H3/t13-,17+,18-,21-/m1/s1
InChIKeyULWSVESGINGLGI-AXMDWLFASA-N
XLogP1.93
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
CID 15115677
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 14481575
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate
CID 53475137
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate
CID 126564251
[(2R,5R)-4-(5-amino-4-oxopentanoyl)oxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 134832459
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 53462433

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate (CID 15115700) is [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](O)[C@@H]1OC(=O)CCCC.
What is the InChIKey of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
The InChIKey is ULWSVESGINGLGI-AXMDWLFASA-N. The full InChI is InChI=1S/C21H30N4O7/c1-4-6-8-14(26)30-10-13-18(32-15(27)9-7-5-2)17(28)21(31-13)25-12-24-16-19(25)22-11-23-20(16)29-3/h11-13,17-18,21,28H,4-10H2,1-3H3/t13-,17+,18-,21-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate?
[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate has a molecular weight of 450.49 g/mol, XLogP of 1.93, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 15115700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).