2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate

C21H21N5O3 — CID 121416085

IUPAC2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate
SMILESNc1nc([O-])c2c(n1)[n+](COCCO)cn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H21N5O3/c22-21-23-19-18(20(28)24-21)25(13-26(19)14-29-11-10-27)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,13,27H,10-12,14H2,(H2-,22,23,24,28)
InChIKeyQJQPJVVBSJPNIA-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.06
Rot. Bonds7

About 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate

2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate (PubChem CID 121416085) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate.

Molecular Properties

Compound Name2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate
PubChem CID121416085
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate
SMILESNc1nc([O-])c2c(n1)[n+](COCCO)cn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H21N5O3/c22-21-23-19-18(20(28)24-21)25(13-26(19)14-29-11-10-27)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,13,27H,10-12,14H2,(H2-,22,23,24,28)
InChIKeyQJQPJVVBSJPNIA-UHFFFAOYSA-N
XLogP1.06
TPSA113.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
CNT2 inhibitor-1
CID 59460354
2,6,9-Trisubstituted purine deriv. 11
CID 6538916
(-)-(s)-6-Amino-alpha-[(4-diphenylmethyl-1-piperazinyl)-methyl]-9h-purine-9-ethanol
CID 10343373
1-(6-Aminopurin-9-yl)-3-(4-benzhydrylpiperazin-1-yl)propan-2-ol
CID 13923281
(2R,3R,4S,5R)-2-[6-amino-2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036633
2-{6-Amino-2-[2-(4-phenethyl-phenyl)-ethylamino]-purin-9-yl}-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 15036637
[(2S,6R)-6-[6-(cyclopentylamino)purin-9-yl]-4-[(4-phenylphenyl)methyl]morpholin-2-yl]methanol
CID 49778246
6-(biphenyl-3-ylmethylamino)-9-(3-hydroxypropyl)-9H-purine-2-carbonitrile
CID 44480978
6-[[3-(3-Ethenylphenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
CID 44480979
6-[[3-(4-Ethenylphenyl)phenyl]methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
CID 44481233
[(2S,6R)-6-(6-morpholin-4-ylpurin-9-yl)-4-(2-phenylethyl)morpholin-2-yl]methanol
CID 46947934

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate?
The IUPAC name of 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate (CID 121416085) is 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate.
What is the SMILES notation for 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate?
The canonical SMILES for 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate is Nc1nc([O-])c2c(n1)[n+](COCCO)cn2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate?
The InChIKey is QJQPJVVBSJPNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c22-21-23-19-18(20(28)24-21)25(13-26(19)14-29-11-10-27)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,13,27H,10-12,14H2,(H2-,22,23,24,28).
What are the key properties of 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate?
2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate has a molecular weight of 391.43 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-hydroxyethoxymethyl)-7-[(4-phenylphenyl)methyl]purin-9-ium-6-olate is sourced from PubChem (CID 121416085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).