9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine

C24H25N5O — CID 22880551

IUPAC9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
SMILESC=Cc1cccc(C[C@H]([C@H](C)OCc2ccccc2)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C24H25N5O/c1-3-18-10-7-11-20(12-18)13-21(17(2)30-14-19-8-5-4-6-9-19)29-16-28-22-23(25)26-15-27-24(22)29/h3-12,15-17,21H,1,13-14H2,2H3,(H2,25,26,27)/t17-,21+/m0/s1
InChIKeyNJUVNKKOFHDNAX-LAUBAEHRSA-N
MW399.50 g/mol
LogP4.44
Rot. Bonds8

About 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine

9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine (PubChem CID 22880551) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
PubChem CID22880551
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine
SMILESC=Cc1cccc(C[C@H]([C@H](C)OCc2ccccc2)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C24H25N5O/c1-3-18-10-7-11-20(12-18)13-21(17(2)30-14-19-8-5-4-6-9-19)29-16-28-22-23(25)26-15-27-24(22)29/h3-12,15-17,21H,1,13-14H2,2H3,(H2,25,26,27)/t17-,21+/m0/s1
InChIKeyNJUVNKKOFHDNAX-LAUBAEHRSA-N
XLogP4.44
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(2S,3R)-2-phenylmethoxynon-8-en-3-yl]purin-6-amine
CID 10338866
9-(2-methyl-1-phenylnon-8-en-3-yl)purin-6-amine
CID 56977472
3-(6-aminopurin-9-yl)-4-(4-methylphenyl)butan-2-ol
CID 21460331
9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine
CID 71511975
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
[3-(6-aminopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxypentyl] 2,2-dimethylpropanoate
CID 69305722
4-ethenyl-1-[1-[3-[2-(4-ethenyl-2-phenylmethoxyphenyl)propyl]phenyl]propan-2-yl]-2-phenylmethoxybenzene
CID 139603519
9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
CID 68910617
1-ethenyl-3-(phenylmethoxymethyl)benzene
CID 10443616
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
9-[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxyoctan-3-yl]purin-6-amine
CID 67145030
(2R,3R)-6-(6-aminopurin-9-yl)-2,3-dimethyloct-7-ene-1,4,5-triol
CID 155409113

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine (CID 22880551) is 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine is C=Cc1cccc(C[C@H]([C@H](C)OCc2ccccc2)n2cnc3c(N)ncnc32)c1.
What is the InChIKey of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
The InChIKey is NJUVNKKOFHDNAX-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H25N5O/c1-3-18-10-7-11-20(12-18)13-21(17(2)30-14-19-8-5-4-6-9-19)29-16-28-22-23(25)26-15-27-24(22)29/h3-12,15-17,21H,1,13-14H2,2H3,(H2,25,26,27)/t17-,21+/m0/s1.
What are the key properties of 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine?
9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine has a molecular weight of 399.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S)-1-(3-ethenylphenyl)-3-phenylmethoxybutan-2-yl]purin-6-amine is sourced from PubChem (CID 22880551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).