9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine

C23H25N5O3 — CID 68910617

IUPAC9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2COC(CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H25N5O3/c24-22-21-23(26-15-25-22)28(16-27-21)17-31-20(30-14-19-9-5-2-6-10-19)11-12-29-13-18-7-3-1-4-8-18/h1-10,15-16,20H,11-14,17H2,(H2,24,25,26)
InChIKeyCIXSHKLNBHHAAZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.53
Rot. Bonds11

About 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine

9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine (PubChem CID 68910617) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine.

Molecular Properties

Compound Name9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
PubChem CID68910617
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2COC(CCOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H25N5O3/c24-22-21-23(26-15-25-22)28(16-27-21)17-31-20(30-14-19-9-5-2-6-10-19)11-12-29-13-18-7-3-1-4-8-18/h1-10,15-16,20H,11-14,17H2,(H2,24,25,26)
InChIKeyCIXSHKLNBHHAAZ-UHFFFAOYSA-N
XLogP3.53
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

9-[[3,3-difluoro-2-(phenylmethoxymethyl)cyclopropen-1-yl]methyl]purin-6-amine
CID 11078416
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate
CID 22214968
9-(2-chloroethoxymethyl)purin-6-amine
CID 10013983
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
2-(2-phenylmethoxyethoxy)ethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 150555074
1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate
CID 87366317
2-[(6-aminopurin-9-yl)methoxy]-3-chloropropan-1-ol
CID 14410788
5-phenyl-7-(2-phenylmethoxyethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 11646472
9-(2-prop-2-enoxyethoxymethyl)purin-6-amine
CID 10824507
2-(6-aminopurin-9-yl)ethyl-(2-phenylethyl)azanium
CID 7069656
9-[(R)-[(1R,2S,5R)-2,5-dimethyl-1-(phenylmethoxymethyl)cyclohex-3-en-1-yl]-phenylmethoxymethyl]purin-6-amine
CID 71511975

Frequently Asked Questions

What is the IUPAC name of 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine?
The IUPAC name of 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine (CID 68910617) is 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine.
What is the SMILES notation for 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine?
The canonical SMILES for 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine is Nc1ncnc2c1ncn2COC(CCOCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine?
The InChIKey is CIXSHKLNBHHAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c24-22-21-23(26-15-25-22)28(16-27-21)17-31-20(30-14-19-9-5-2-6-10-19)11-12-29-13-18-7-3-1-4-8-18/h1-10,15-16,20H,11-14,17H2,(H2,24,25,26).
What are the key properties of 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine?
9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine has a molecular weight of 419.49 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1,3-bis(phenylmethoxy)propoxymethyl]purin-6-amine is sourced from PubChem (CID 68910617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).