[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate

C20H21N5O8 — CID 66906330

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 66906330) has the molecular formula C20H21N5O8 and a molecular weight of 459.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 66906330
• Molecular Formula: C20H21N5O8
• Molecular Weight: 459.42 g/mol
• Exact Mass: 459.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccoc3)nc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H21N5O8/c1-9(26)30-7-13-15(31-10(2)27)16(32-11(3)28)20(33-13)25-18(12-4-5-29-6-12)24-14-17(21)22-8-23-19(14)25/h4-6,8,13,15-16,20H,7H2,1-3H3,(H2,21,22,23)/t13-,15-,16-,20-/m1/s1
• InChIKey: DRVWIFIKPPWGLW-KHTYJDQRSA-N
• XLogP: 0.99
• TPSA: 170.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
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-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate (CID 66906330) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccoc3)nc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is DRVWIFIKPPWGLW-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H21N5O8/c1-9(26)30-7-13-15(31-10(2)27)16(32-11(3)28)20(33-13)25-18(12-4-5-29-6-12)24-14-17(21)22-8-23-19(14)25/h4-6,8,13,15-16,20H,7H2,1-3H3,(H2,21,22,23)/t13-,15-,16-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 459.42 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 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-[6-amino-8-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 66906330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).