3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

C22H27N7O6 — CID 21147309

IUPAC3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
SMILESCOc1ccc(CC(N)C(=O)NC2C(C(=O)O)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
InChIInChI=1S/C22H27N7O6/c1-28(2)18-15-19(25-9-24-18)29(10-26-15)21-16(30)14(17(35-21)22(32)33)27-20(31)13(23)8-11-4-6-12(34-3)7-5-11/h4-7,9-10,13-14,16-17,21,30H,8,23H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyFJRNMWMXMYHIOX-UHFFFAOYSA-N
MW485.50 g/mol
LogP-0.70
Rot. Bonds8

About 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid

3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 21147309) has the molecular formula C22H27N7O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
PubChem CID21147309
Molecular FormulaC22H27N7O6
Molecular Weight485.50 g/mol
Exact Mass485.20
IUPAC Name3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
SMILESCOc1ccc(CC(N)C(=O)NC2C(C(=O)O)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
InChIInChI=1S/C22H27N7O6/c1-28(2)18-15-19(25-9-24-18)29(10-26-15)21-16(30)14(17(35-21)22(32)33)27-20(31)13(23)8-11-4-6-12(34-3)7-5-11/h4-7,9-10,13-14,16-17,21,30H,8,23H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyFJRNMWMXMYHIOX-UHFFFAOYSA-N
XLogP-0.70
TPSA177.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-2-amino-N-[(2S,3S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134692731
2-amino-N-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 6602487
(2S)-2-amino-N-[(2S,3S,4R,5R)-2-(chloromethyl)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 177378037
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride
CID 2724364
(2S)-2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(2-methylpropyl)oxolan-3-yl]-3-[4-(methylamino)phenyl]propanamide
CID 153447978
2-amino-N-[(1R,2R,3R,5S)-3-[6-(dimethylamino)purin-9-yl]-2-hydroxy-5-(hydroxymethyl)cyclopentyl]-3-(4-methoxyphenyl)propanamide
CID 56672525
2-amino-3-(4-azidophenyl)-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 53463361
2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 71576432
N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134457085
(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 101259169
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]pent-4-ynamide
CID 71576476
[1-[[(2R,3R,4S,5S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
CID 25201034

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid (CID 21147309) is 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is COc1ccc(CC(N)C(=O)NC2C(C(=O)O)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.
What is the InChIKey of 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
The InChIKey is FJRNMWMXMYHIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O6/c1-28(2)18-15-19(25-9-24-18)29(10-26-15)21-16(30)14(17(35-21)22(32)33)27-20(31)13(23)8-11-4-6-12(34-3)7-5-11/h4-7,9-10,13-14,16-17,21,30H,8,23H2,1-3H3,(H,27,31)(H,32,33).
What are the key properties of 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid?
3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of -0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 21147309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).