(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide

C19H23N7O4 — CID 102086048

IUPAC(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(29)25-13-15(28)12(7-27)30-19(13)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,13+,15+,19+/m0/s1
InChIKeyRWNDZQVZWBOQPB-YCOMJZELSA-N
MW413.44 g/mol
LogP-1.29
Rot. Bonds6

About (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide (PubChem CID 102086048) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
PubChem CID102086048
Molecular FormulaC19H23N7O4
Molecular Weight413.44 g/mol
Exact Mass413.18
IUPAC Name(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(29)25-13-15(28)12(7-27)30-19(13)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,13+,15+,19+/m0/s1
InChIKeyRWNDZQVZWBOQPB-YCOMJZELSA-N
XLogP-1.29
TPSA174.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide 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-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate
CID 118074007
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2S,3S,4R,5R)-3-[(2-amino-3-phenylpropanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 10396264
(2S,3S)-2-amino-N-[(2S)-1-[[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 102086043
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-fluoropentanamide
CID 126489267
2-amino-N-[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylbutanamide
CID 126489225
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide (CID 102086048) is (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
The InChIKey is RWNDZQVZWBOQPB-YCOMJZELSA-N. The full InChI is InChI=1S/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(29)25-13-15(28)12(7-27)30-19(13)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,13+,15+,19+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide has a molecular weight of 413.44 g/mol, XLogP of -1.29, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 102086048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).