[2-(methylamino)purin-9-yl]methyl icosanoate

C27H47N5O2 — CID 19791498

IUPAC[2-(methylamino)purin-9-yl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCn1cnc2cnc(NC)nc21
InChIInChI=1S/C27H47N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)34-23-32-22-30-24-21-29-27(28-2)31-26(24)32/h21-22H,3-20,23H2,1-2H3,(H,28,29,31)
InChIKeyWUTMDUJOPJFKCJ-UHFFFAOYSA-N
MW473.71 g/mol
LogP7.41
Rot. Bonds21

About [2-(methylamino)purin-9-yl]methyl icosanoate

[2-(methylamino)purin-9-yl]methyl icosanoate (PubChem CID 19791498) has the molecular formula C27H47N5O2 and a molecular weight of 473.71 g/mol. Its IUPAC name is [2-(methylamino)purin-9-yl]methyl icosanoate.

Molecular Properties

Compound Name[2-(methylamino)purin-9-yl]methyl icosanoate
PubChem CID19791498
Molecular FormulaC27H47N5O2
Molecular Weight473.71 g/mol
Exact Mass473.37
IUPAC Name[2-(methylamino)purin-9-yl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCn1cnc2cnc(NC)nc21
InChIInChI=1S/C27H47N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)34-23-32-22-30-24-21-29-27(28-2)31-26(24)32/h21-22H,3-20,23H2,1-2H3,(H,28,29,31)
InChIKeyWUTMDUJOPJFKCJ-UHFFFAOYSA-N
XLogP7.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate
CID 54140644
[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate
CID 54068668
[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate
CID 67883516
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
CID 66776326
4-[2-(methylamino)purin-9-yl]benzamide
CID 67396646
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate
CID 66775776

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)purin-9-yl]methyl icosanoate?
The IUPAC name of [2-(methylamino)purin-9-yl]methyl icosanoate (CID 19791498) is [2-(methylamino)purin-9-yl]methyl icosanoate.
What is the SMILES notation for [2-(methylamino)purin-9-yl]methyl icosanoate?
The canonical SMILES for [2-(methylamino)purin-9-yl]methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCn1cnc2cnc(NC)nc21.
What is the InChIKey of [2-(methylamino)purin-9-yl]methyl icosanoate?
The InChIKey is WUTMDUJOPJFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33)34-23-32-22-30-24-21-29-27(28-2)31-26(24)32/h21-22H,3-20,23H2,1-2H3,(H,28,29,31).
What are the key properties of [2-(methylamino)purin-9-yl]methyl icosanoate?
[2-(methylamino)purin-9-yl]methyl icosanoate has a molecular weight of 473.71 g/mol, XLogP of 7.41, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)purin-9-yl]methyl icosanoate is sourced from PubChem (CID 19791498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).