[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate

C28H50N6O4 — CID 67883516

IUPAC[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO)OCn1cnc2c(NC)nc(N(C)C)nc21
InChIInChI=1S/C28H50N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(36)37-20-23(19-35)38-22-34-21-30-25-26(29-2)31-28(33(3)4)32-27(25)34/h21,23,35H,5-20,22H2,1-4H3,(H,29,31,32)
InChIKeyLKSWGABTHOARGH-UHFFFAOYSA-N
MW534.75 g/mol
LogP5.29
Rot. Bonds22

About [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate

[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate (PubChem CID 67883516) has the molecular formula C28H50N6O4 and a molecular weight of 534.75 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate
PubChem CID67883516
Molecular FormulaC28H50N6O4
Molecular Weight534.75 g/mol
Exact Mass534.39
IUPAC Name[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CO)OCn1cnc2c(NC)nc(N(C)C)nc21
InChIInChI=1S/C28H50N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(36)37-20-23(19-35)38-22-34-21-30-25-26(29-2)31-28(33(3)4)32-27(25)34/h21,23,35H,5-20,22H2,1-4H3,(H,29,31,32)
InChIKeyLKSWGABTHOARGH-UHFFFAOYSA-N
XLogP5.29
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate
CID 67883790
[2-[[6-ethoxy-2-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] ethyl carbonate
CID 70450657
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate
CID 125121619
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] tricosanoate
CID 134743314
(3-hydroxy-2-triacontanoyloxypropyl) triacontanoate
CID 87397631
(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate
CID 132994971
[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate
CID 131802783
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
CID 56936322
(1-decanoyloxy-3-hydroxypropan-2-yl) pentadecanoate
CID 138302526
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134775339

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate?
The IUPAC name of [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate (CID 67883516) is [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate?
The canonical SMILES for [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CO)OCn1cnc2c(NC)nc(N(C)C)nc21.
What is the InChIKey of [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate?
The InChIKey is LKSWGABTHOARGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(36)37-20-23(19-35)38-22-34-21-30-25-26(29-2)31-28(33(3)4)32-27(25)34/h21,23,35H,5-20,22H2,1-4H3,(H,29,31,32).
What are the key properties of [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate?
[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate has a molecular weight of 534.75 g/mol, XLogP of 5.29, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 67883516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).