[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate

C19H25N5O8 — CID 177270370

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 177270370) has the molecular formula C19H25N5O8 and a molecular weight of 451.44 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 177270370
• Molecular Formula: C19H25N5O8
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.17
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)nc(N(C)C)n(C)c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H25N5O8/c1-9(25)29-7-12-14(30-10(2)26)15(31-11(3)27)18(32-12)24-8-20-13-16(28)21-19(22(4)5)23(6)17(13)24/h8,12,14-15,18H,7H2,1-6H3/t12-,14-,15-,18-/m1/s1
• InChIKey: WEFIQEDPQIOKMR-SCFUHWHPSA-N
• XLogP: -0.48
• TPSA: 144.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate (CID 177270370) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)nc(N(C)C)n(C)c32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is WEFIQEDPQIOKMR-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H25N5O8/c1-9(25)29-7-12-14(30-10(2)26)15(31-11(3)27)18(32-12)24-8-20-13-16(28)21-19(22(4)5)23(6)17(13)24/h8,12,14-15,18H,7H2,1-6H3/t12-,14-,15-,18-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 451.44 g/mol, XLogP of -0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 177270370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).