9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine

C21H27N5O — CID 10338866

IUPAC9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine
SMILESC=CCCCC[C@H]([C@H](C)OCc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C21H27N5O/c1-3-4-5-9-12-18(16(2)27-13-17-10-7-6-8-11-17)26-15-25-19-20(22)23-14-24-21(19)26/h3,6-8,10-11,14-16,18H,1,4-5,9,12-13H2,2H3,(H2,22,23,24)/t16-,18+/m0/s1
InChIKeyHJXOCDVRZPXCBN-FUHWJXTLSA-N
MW365.48 g/mol
LogP4.30
Rot. Bonds10

About 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine

9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine (PubChem CID 10338866) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine
PubChem CID10338866
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine
SMILESC=CCCCC[C@H]([C@H](C)OCc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C21H27N5O/c1-3-4-5-9-12-18(16(2)27-13-17-10-7-6-8-11-17)26-15-25-19-20(22)23-14-24-21(19)26/h3,6-8,10-11,14-16,18H,1,4-5,9,12-13H2,2H3,(H2,22,23,24)/t16-,18+/m0/s1
InChIKeyHJXOCDVRZPXCBN-FUHWJXTLSA-N
XLogP4.30
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(2-methyl-1-phenylnon-8-en-3-yl)purin-6-amine
CID 56977472
9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
CID 22880551
9-[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxyoctan-3-yl]purin-6-amine
CID 67145030
[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate
CID 69305722
9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine
CID 71511975
9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
CID 68910617
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
CID 21460331
9-[4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]purin-6-amine
CID 58657723
9-(1-aminopentyl)purin-6-amine
CID 174938588
3-amino-2-phenylmethoxyoct-7-en-4-one
CID 165464919
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine?
The IUPAC name of 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine (CID 10338866) is 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine.
What is the SMILES notation for 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine?
The canonical SMILES for 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine is C=CCCCC[C@H]([C@H](C)OCc1ccccc1)n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine?
The InChIKey is HJXOCDVRZPXCBN-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H27N5O/c1-3-4-5-9-12-18(16(2)27-13-17-10-7-6-8-11-17)26-15-25-19-20(22)23-14-24-21(19)26/h3,6-8,10-11,14-16,18H,1,4-5,9,12-13H2,2H3,(H2,22,23,24)/t16-,18+/m0/s1.
What are the key properties of 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine?
9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine has a molecular weight of 365.48 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine is sourced from PubChem (CID 10338866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).