N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide

C22H19F2N7O8S — CID 130382999

About N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide

N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide (PubChem CID 130382999) has the molecular formula C22H19F2N7O8S and a molecular weight of 579.50 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide.

Molecular Properties

• Compound Name: N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide
• PubChem CID: 130382999
• Molecular Formula: C22H19F2N7O8S
• Molecular Weight: 579.50 g/mol
• Exact Mass: 579.10
• IUPAC Name: N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)C#CC2(O)c3ccccc3C(=O)C2(F)F)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H19F2N7O8S/c23-22(24)17(35)10-3-1-2-4-11(10)21(22,36)6-5-13(32)30-40(37,38)29-7-12-15(33)16(34)20(39-12)31-9-28-14-18(25)26-8-27-19(14)31/h1-4,8-9,12,15-16,20,29,33-34,36H,7H2,(H,30,32)(H2,25,26,27)/t12-,15-,16-,20-,21?/m1/s1
• InChIKey: BITSJBTWBQRAAD-KFVIYTPQSA-N
• XLogP: -2.30
• TPSA: 231.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide?

The IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide (CID 130382999) is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide.

What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide?

The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)C#CC2(O)c3ccccc3C(=O)C2(F)F)[C@@H](O)[C@H]1O.

What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide?

The InChIKey is BITSJBTWBQRAAD-KFVIYTPQSA-N. The full InChI is InChI=1S/C22H19F2N7O8S/c23-22(24)17(35)10-3-1-2-4-11(10)21(22,36)6-5-13(32)30-40(37,38)29-7-12-15(33)16(34)20(39-12)31-9-28-14-18(25)26-8-27-19(14)31/h1-4,8-9,12,15-16,20,29,33-34,36H,7H2,(H,30,32)(H2,25,26,27)/t12-,15-,16-,20-,21?/m1/s1.

What are the key properties of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide?

N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide has a molecular weight of 579.50 g/mol, XLogP of -2.30, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-3-(2,2-difluoro-1-hydroxy-3-oxoinden-1-yl)prop-2-ynamide is sourced from PubChem (CID 130382999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).