4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid

C22H28N6O5 — CID 164620233

IUPAC4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCC(=O)O)CCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H28N6O5/c23-20-17-21(25-12-24-20)28(13-26-17)22-19(32)18(31)15(33-22)11-27(9-4-7-16(29)30)10-8-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,18-19,22,31-32H,4,7-11H2,(H,29,30)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
InChIKeyZPFKXVRNNUUVMN-CIVUBGFFSA-N
MW456.50 g/mol
LogP0.44
Rot. Bonds10

About 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid

4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid (PubChem CID 164620233) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid
PubChem CID164620233
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCC(=O)O)CCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H28N6O5/c23-20-17-21(25-12-24-20)28(13-26-17)22-19(32)18(31)15(33-22)11-27(9-4-7-16(29)30)10-8-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,18-19,22,31-32H,4,7-11H2,(H,29,30)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
InChIKeyZPFKXVRNNUUVMN-CIVUBGFFSA-N
XLogP0.44
TPSA159.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide
CID 155535125
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic acid;hydrochloride
CID 137347344
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol
CID 130214947
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(benzenesulfonyl)amino]butanoic acid
CID 171352566
(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
CID 174151376
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid
CID 91081072
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 171344156

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid (CID 164620233) is 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCC(=O)O)CCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid?
The InChIKey is ZPFKXVRNNUUVMN-CIVUBGFFSA-N. The full InChI is InChI=1S/C22H28N6O5/c23-20-17-21(25-12-24-20)28(13-26-17)22-19(32)18(31)15(33-22)11-27(9-4-7-16(29)30)10-8-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,18-19,22,31-32H,4,7-11H2,(H,29,30)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1.
What are the key properties of 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid?
4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid has a molecular weight of 456.50 g/mol, XLogP of 0.44, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid is sourced from PubChem (CID 164620233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).