3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol

C24H43N5O2 — CID 70306158

IUPAC3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C24H43N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-21(30)16-17-29-20-28-22-23(25)26-19-27-24(22)29/h19-21,30H,2-18H2,1H3,(H2,25,26,27)
InChIKeyPQVYUMGBBMQHKS-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.61
Rot. Bonds19

About 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol

3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol (PubChem CID 70306158) has the molecular formula C24H43N5O2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol.

Molecular Properties

Compound Name3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
PubChem CID70306158
Molecular FormulaC24H43N5O2
Molecular Weight433.64 g/mol
Exact Mass433.34
IUPAC Name3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOC(O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C24H43N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-21(30)16-17-29-20-28-22-23(25)26-19-27-24(22)29/h19-21,30H,2-18H2,1H3,(H2,25,26,27)
InChIKeyPQVYUMGBBMQHKS-UHFFFAOYSA-N
XLogP5.61
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 69303040
CID 69303040
9-nonylpurin-6-amine
CID 3816519
CID 69303404
CID 69303404
9-[2-(pentylamino)ethyl]purin-6-amine
CID 154003218
octyl 8-[3-(6-aminopurin-9-yl)propyl-nonylamino]octanoate
CID 142349884
2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
CID 135302954
9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine
CID 66425509
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 6479185
1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol
CID 175557877
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-decoxyphosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic acid;9-[(2R)-2-[[methyl(octoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157454370
9-(1-aminopentyl)purin-6-amine
CID 174938588

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol?
The IUPAC name of 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol (CID 70306158) is 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol.
What is the SMILES notation for 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol?
The canonical SMILES for 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol is CCCCCCCCCCCCCCCCOC(O)CCn1cnc2c(N)ncnc21.
What is the InChIKey of 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol?
The InChIKey is PQVYUMGBBMQHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-21(30)16-17-29-20-28-22-23(25)26-19-27-24(22)29/h19-21,30H,2-18H2,1H3,(H2,25,26,27).
What are the key properties of 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol?
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol has a molecular weight of 433.64 g/mol, XLogP of 5.61, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol is sourced from PubChem (CID 70306158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).