[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate

C18H27N5O5 — CID 14481575

IUPAC[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27N5O5/c1-4-5-6-7-12(24)27-8-11-14(25)15(26)18(28-11)23-10-21-13-16(22(2)3)19-9-20-17(13)23/h9-11,14-15,18,25-26H,4-8H2,1-3H3/t11-,14-,15-,18-/m1/s1
InChIKeyMEHXYXHTKUOYLT-XKLVTHTNSA-N
MW393.44 g/mol
LogP0.63
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate

[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate (PubChem CID 14481575) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
PubChem CID14481575
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27N5O5/c1-4-5-6-7-12(24)27-8-11-14(25)15(26)18(28-11)23-10-21-13-16(22(2)3)19-9-20-17(13)23/h9-11,14-15,18,25-26H,4-8H2,1-3H3/t11-,14-,15-,18-/m1/s1
InChIKeyMEHXYXHTKUOYLT-XKLVTHTNSA-N
XLogP0.63
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate 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,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
[(2R,3S,4R,5R)-5-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl octanoate
CID 50902466
[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 15115700
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
CID 71465294
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 25195267
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate (CID 14481575) is [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate is CCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
The InChIKey is MEHXYXHTKUOYLT-XKLVTHTNSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-4-5-6-7-12(24)27-8-11-14(25)15(26)18(28-11)23-10-21-13-16(22(2)3)19-9-20-17(13)23/h9-11,14-15,18,25-26H,4-8H2,1-3H3/t11-,14-,15-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate?
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate has a molecular weight of 393.44 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 14481575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).