3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

C20H23N7O6 — CID 21147275

IUPAC3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
SMILESCOC(c1ccccc1)C(N)C(=O)NC1C(C(=O)O)OC(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C20H23N7O6/c1-32-14(9-5-3-2-4-6-9)10(21)18(29)26-11-13(28)19(33-15(11)20(30)31)27-8-25-12-16(22)23-7-24-17(12)27/h2-8,10-11,13-15,19,28H,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)
InChIKeyVVIFYKFMQDPELI-UHFFFAOYSA-N
MW457.45 g/mol
LogP-1.05
Rot. Bonds7

About 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 21147275) has the molecular formula C20H23N7O6 and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
PubChem CID21147275
Molecular FormulaC20H23N7O6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Name3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
SMILESCOC(c1ccccc1)C(N)C(=O)NC1C(C(=O)O)OC(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C20H23N7O6/c1-32-14(9-5-3-2-4-6-9)10(21)18(29)26-11-13(28)19(33-15(11)20(30)31)27-8-25-12-16(22)23-7-24-17(12)27/h2-8,10-11,13-15,19,28H,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)
InChIKeyVVIFYKFMQDPELI-UHFFFAOYSA-N
XLogP-1.05
TPSA200.73 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide
CID 126489225
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 688430
5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 1761
3-[[2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolane-2-carboxylic acid
CID 21147309
(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 102086048
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-diphenylethoxymethyl)-4-methoxyoxolan-3-ol
CID 18642999
N-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenoxypropanamide
CID 10693105
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid (CID 21147275) is 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid is COC(c1ccccc1)C(N)C(=O)NC1C(C(=O)O)OC(n2cnc3c(N)ncnc32)C1O.
What is the InChIKey of 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid?
The InChIKey is VVIFYKFMQDPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O6/c1-32-14(9-5-3-2-4-6-9)10(21)18(29)26-11-13(28)19(33-15(11)20(30)31)27-8-25-12-16(22)23-7-24-17(12)27/h2-8,10-11,13-15,19,28H,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24).
What are the key properties of 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid?
3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 457.45 g/mol, XLogP of -1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methoxy-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 21147275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).