(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C15H21N5O5S — CID 23260475

About (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 23260475) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• PubChem CID: 23260475
• Molecular Formula: C15H21N5O5S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.13
• IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
• SMILES: Nc1nccc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H21N5O5S/c16-7(15(23)24)2-4-26-5-9-11(21)12(22)14(25-9)20-6-19-10-8(20)1-3-18-13(10)17/h1,3,6-7,9,11-12,14,21-22H,2,4-5,16H2,(H2,17,18)(H,23,24)/t7-,9+,11+,12+,14+/m0/s1
• InChIKey: KXHTUDZDRGHVIU-OJXVBODGSA-N
• XLogP: -0.83
• TPSA: 169.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The IUPAC name of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 23260475) is (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

What is the SMILES notation for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The canonical SMILES for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is Nc1nccc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

The InChIKey is KXHTUDZDRGHVIU-OJXVBODGSA-N. The full InChI is InChI=1S/C15H21N5O5S/c16-7(15(23)24)2-4-26-5-9-11(21)12(22)14(25-9)20-6-19-10-8(20)1-3-18-13(10)17/h1,3,6-7,9,11-12,14,21-22H,2,4-5,16H2,(H2,17,18)(H,23,24)/t7-,9+,11+,12+,14+/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 383.43 g/mol, XLogP of -0.83, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 23260475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).