[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate

C21H24BrN5O8 — CID 11548522

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 11548522) has the molecular formula C21H24BrN5O8 and a molecular weight of 554.35 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 11548522
• Molecular Formula: C21H24BrN5O8
• Molecular Weight: 554.35 g/mol
• Exact Mass: 553.08
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: C=CCN(C(C)=O)c1nc(Br)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
• InChI: InChI=1S/C21H24BrN5O8/c1-6-7-26(10(2)28)21-24-18(22)15-19(25-21)27(9-23-15)20-17(34-13(5)31)16(33-12(4)30)14(35-20)8-32-11(3)29/h6,9,14,16-17,20H,1,7-8H2,2-5H3/t14-,16-,17-,20-/m1/s1
• InChIKey: BPHLZZLIYLNPDD-WVSUBDOOSA-N
• XLogP: 1.45
• TPSA: 152.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate (CID 11548522) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate is C=CCN(C(C)=O)c1nc(Br)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is BPHLZZLIYLNPDD-WVSUBDOOSA-N. The full InChI is InChI=1S/C21H24BrN5O8/c1-6-7-26(10(2)28)21-24-18(22)15-19(25-21)27(9-23-15)20-17(34-13(5)31)16(33-12(4)30)14(35-20)8-32-11(3)29/h6,9,14,16-17,20H,1,7-8H2,2-5H3/t14-,16-,17-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 554.35 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-[acetyl(prop-2-enyl)amino]-6-bromopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11548522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).