[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate

C16H24ClN5O5 — CID 143018213

IUPAC[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate
SMILESCCn1c(OC(=O)OCCCCCCl)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C16H24ClN5O5/c1-3-22-13-11(12(18)20-14(21-13)25-10-9-24-2)19-15(22)27-16(23)26-8-6-4-5-7-17/h3-10H2,1-2H3,(H2,18,20,21)
InChIKeyHOHXWIJQULOPBK-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.38
Rot. Bonds11

About [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate

[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate (PubChem CID 143018213) has the molecular formula C16H24ClN5O5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate.

Molecular Properties

Compound Name[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate
PubChem CID143018213
Molecular FormulaC16H24ClN5O5
Molecular Weight401.85 g/mol
Exact Mass401.15
IUPAC Name[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate
SMILESCCn1c(OC(=O)OCCCCCCl)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C16H24ClN5O5/c1-3-22-13-11(12(18)20-14(21-13)25-10-9-24-2)19-15(22)27-16(23)26-8-6-4-5-7-17/h3-10H2,1-2H3,(H2,18,20,21)
InChIKeyHOHXWIJQULOPBK-UHFFFAOYSA-N
XLogP2.38
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2-(2-methoxyethoxy)-9-methylpurin-6-amine
CID 143018174
9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 143428445
propan-2-yl 2-[[[3-[[6-amino-8-ethoxycarbonyloxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 24899452
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
CID 87621103
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348
[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
CID 22928887

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate?
The IUPAC name of [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate (CID 143018213) is [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate.
What is the SMILES notation for [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate?
The canonical SMILES for [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate is CCn1c(OC(=O)OCCCCCCl)nc2c(N)nc(OCCOC)nc21.
What is the InChIKey of [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate?
The InChIKey is HOHXWIJQULOPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O5/c1-3-22-13-11(12(18)20-14(21-13)25-10-9-24-2)19-15(22)27-16(23)26-8-6-4-5-7-17/h3-10H2,1-2H3,(H2,18,20,21).
What are the key properties of [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate?
[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate has a molecular weight of 401.85 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate is sourced from PubChem (CID 143018213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).