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

C21H27N7O4 — CID 53348579

IUPAC(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O
InChIInChI=1S/C21H27N7O4/c1-27(2)18-16-19(24-10-23-18)28(11-25-16)21-17(30)15(14(9-29)32-21)26-20(31)13(22)8-12-6-4-3-5-7-12/h3-7,10-11,13-15,17,21,29-30H,8-9,22H2,1-2H3,(H,26,31)/t13-,14+,15+,17+,21+/m0/s1
InChIKeyFLYXXRLGMKRNBC-YXDKPKCJSA-N
MW441.49 g/mol
LogP-0.80
Rot. Bonds7

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

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide (PubChem CID 53348579) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
PubChem CID53348579
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O
InChIInChI=1S/C21H27N7O4/c1-27(2)18-16-19(24-10-23-18)28(11-25-16)21-17(30)15(14(9-29)32-21)26-20(31)13(22)8-12-6-4-3-5-7-12/h3-7,10-11,13-15,17,21,29-30H,8-9,22H2,1-2H3,(H,26,31)/t13-,14+,15+,17+,21+/m0/s1
InChIKeyFLYXXRLGMKRNBC-YXDKPKCJSA-N
XLogP-0.80
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide (CID 53348579) is (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H]1O.
What is the InChIKey of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
The InChIKey is FLYXXRLGMKRNBC-YXDKPKCJSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-27(2)18-16-19(24-10-23-18)28(11-25-16)21-17(30)15(14(9-29)32-21)26-20(31)13(22)8-12-6-4-3-5-7-12/h3-7,10-11,13-15,17,21,29-30H,8-9,22H2,1-2H3,(H,26,31)/t13-,14+,15+,17+,21+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide has a molecular weight of 441.49 g/mol, XLogP of -0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 53348579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).