[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate

C21H24N6O6 — CID 118074007

IUPAC[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)OC1C(O)C(CO)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C21H24N6O6/c1-11(29)26-13(7-12-5-3-2-4-6-12)21(31)33-17-16(30)14(8-28)32-20(17)27-10-25-15-18(22)23-9-24-19(15)27/h2-6,9-10,13-14,16-17,20,28,30H,7-8H2,1H3,(H,26,29)(H2,22,23,24)/t13-,14?,16?,17?,20?/m1/s1
InChIKeyURWOATHFLHPANF-CSXKAYCRSA-N
MW456.46 g/mol
LogP-0.68
Rot. Bonds7

About [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate

[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate (PubChem CID 118074007) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate
PubChem CID118074007
Molecular FormulaC21H24N6O6
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)OC1C(O)C(CO)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C21H24N6O6/c1-11(29)26-13(7-12-5-3-2-4-6-12)21(31)33-17-16(30)14(8-28)32-20(17)27-10-25-15-18(22)23-9-24-19(15)27/h2-6,9-10,13-14,16-17,20,28,30H,7-8H2,1H3,(H,26,29)(H2,22,23,24)/t13-,14?,16?,17?,20?/m1/s1
InChIKeyURWOATHFLHPANF-CSXKAYCRSA-N
XLogP-0.68
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate 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

(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)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate
CID 118074032
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-methylsulfanylbutanoate
CID 118074087
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-(methyldisulfanyl)butanoate
CID 72699755
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-(1-methoxyethoxy)oxolan-3-ol
CID 67529570

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate (CID 118074007) is [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate is CC(=O)N[C@H](Cc1ccccc1)C(=O)OC1C(O)C(CO)OC1n1cnc2c(N)ncnc21.
What is the InChIKey of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate?
The InChIKey is URWOATHFLHPANF-CSXKAYCRSA-N. The full InChI is InChI=1S/C21H24N6O6/c1-11(29)26-13(7-12-5-3-2-4-6-12)21(31)33-17-16(30)14(8-28)32-20(17)27-10-25-15-18(22)23-9-24-19(15)27/h2-6,9-10,13-14,16-17,20,28,30H,7-8H2,1H3,(H,26,29)(H2,22,23,24)/t13-,14?,16?,17?,20?/m1/s1.
What are the key properties of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate?
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate has a molecular weight of 456.46 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 118074007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).