[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate

C28H47N5O5 — CID 136880185

IUPAC[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(Cn1cnc2c(=O)[nH]c(N)nc21)OC(=O)CCCCCCCCC
InChIInChI=1S/C28H47N5O5/c1-3-5-7-9-11-13-15-17-23(34)37-20-22(38-24(35)18-16-14-12-10-8-6-4-2)19-33-21-30-25-26(33)31-28(29)32-27(25)36/h21-22H,3-20H2,1-2H3,(H3,29,31,32,36)
InChIKeyHVFLZQWNXVENAO-UHFFFAOYSA-N
MW533.71 g/mol
LogP5.44
Rot. Bonds21

About [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate

[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate (PubChem CID 136880185) has the molecular formula C28H47N5O5 and a molecular weight of 533.71 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
PubChem CID136880185
Molecular FormulaC28H47N5O5
Molecular Weight533.71 g/mol
Exact Mass533.36
IUPAC Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(Cn1cnc2c(=O)[nH]c(N)nc21)OC(=O)CCCCCCCCC
InChIInChI=1S/C28H47N5O5/c1-3-5-7-9-11-13-15-17-23(34)37-20-22(38-24(35)18-16-14-12-10-8-6-4-2)19-33-21-30-25-26(33)31-28(29)32-27(25)36/h21-22H,3-20H2,1-2H3,(H3,29,31,32,36)
InChIKeyHVFLZQWNXVENAO-UHFFFAOYSA-N
XLogP5.44
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
CID 149431782
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-2-aminopropanoyl]oxymethyl]butyl] butanoate;hydrochloride
CID 142626733
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
CID 135536950
CID 135536950
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
[(2S)-3-decanoyloxy-2-hexadecanoyloxypropyl] octadecanoate
CID 131778983
[(2S)-3-dodecanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131803471
[(2R)-2,3-di(decanoyloxy)propyl] docosanoate
CID 131775898
[(2R)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] henicosanoate
CID 131806740

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate?
The IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate (CID 136880185) is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate.
What is the SMILES notation for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate?
The canonical SMILES for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate is CCCCCCCCCC(=O)OCC(Cn1cnc2c(=O)[nH]c(N)nc21)OC(=O)CCCCCCCCC.
What is the InChIKey of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate?
The InChIKey is HVFLZQWNXVENAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5O5/c1-3-5-7-9-11-13-15-17-23(34)37-20-22(38-24(35)18-16-14-12-10-8-6-4-2)19-33-21-30-25-26(33)31-28(29)32-27(25)36/h21-22H,3-20H2,1-2H3,(H3,29,31,32,36).
What are the key properties of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate?
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate has a molecular weight of 533.71 g/mol, XLogP of 5.44, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate is sourced from PubChem (CID 136880185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).