[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

C17H22N6O9S — CID 153282923

About [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 153282923) has the molecular formula C17H22N6O9S and a molecular weight of 486.46 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 153282923
• Molecular Formula: C17H22N6O9S
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.12
• IUPAC Name: [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC(=O)NS(C)(=O)=O)c3cnc(N)nc32)O1
• InChI: InChI=1S/C17H22N6O9S/c1-8(24)30-7-10-4-12(31-9(2)25)15(32-10)23-14-11(5-19-16(18)20-14)22(17(23)27)6-13(26)21-33(3,28)29/h5,10,12,15H,4,6-7H2,1-3H3,(H,21,26)(H2,18,19,20)/t10-,12+,15+/m0/s1
• InChIKey: RMKVNBRRCJZAPP-JVLSTEMRSA-N
• XLogP: -1.97
• TPSA: 203.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate (CID 153282923) is [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2c(=O)n(CC(=O)NS(C)(=O)=O)c3cnc(N)nc32)O1.

What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is RMKVNBRRCJZAPP-JVLSTEMRSA-N. The full InChI is InChI=1S/C17H22N6O9S/c1-8(24)30-7-10-4-12(31-9(2)25)15(32-10)23-14-11(5-19-16(18)20-14)22(17(23)27)6-13(26)21-33(3,28)29/h5,10,12,15H,4,6-7H2,1-3H3,(H,21,26)(H2,18,19,20)/t10-,12+,15+/m0/s1.

What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

[(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 486.46 g/mol, XLogP of -1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-4-acetyloxy-5-[2-amino-7-[2-(methanesulfonamido)-2-oxoethyl]-8-oxopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 153282923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).