(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid

C17H27N7O5 — CID 71497791

About (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid

(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid (PubChem CID 71497791) has the molecular formula C17H27N7O5 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid
• PubChem CID: 71497791
• Molecular Formula: C17H27N7O5
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.21
• IUPAC Name: (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid
• SMILES: CCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H27N7O5/c1-2-20-8(3-4-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-23-11-14(19)21-6-22-15(11)24/h6-10,12-13,16,20,25-26H,2-5,18H2,1H3,(H,27,28)(H2,19,21,22)/t8-,9-,10+,12+,13+,16+/m0/s1
• InChIKey: PKZUUVWXGLUIEM-WHUDRKENSA-N
• XLogP: -1.41
• TPSA: 194.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid?

The IUPAC name of (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid (CID 71497791) is (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid.

What is the SMILES notation for (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid?

The canonical SMILES for (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid is CCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid?

The InChIKey is PKZUUVWXGLUIEM-WHUDRKENSA-N. The full InChI is InChI=1S/C17H27N7O5/c1-2-20-8(3-4-9(18)17(27)28)5-10-12(25)13(26)16(29-10)24-7-23-11-14(19)21-6-22-15(11)24/h6-10,12-13,16,20,25-26H,2-5,18H2,1H3,(H,27,28)(H2,19,21,22)/t8-,9-,10+,12+,13+,16+/m0/s1.

What are the key properties of (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid?

(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid has a molecular weight of 409.45 g/mol, XLogP of -1.41, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid is sourced from PubChem (CID 71497791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).