[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate

C15H18N6O7 — CID 11811307

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate (PubChem CID 11811307) has the molecular formula C15H18N6O7 and a molecular weight of 394.34 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 11811307
• Molecular Formula: C15H18N6O7
• Molecular Weight: 394.34 g/mol
• Exact Mass: 394.12
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2nc3ncnc(N)c3n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C15H18N6O7/c1-6(22)25-4-9-11(26-7(2)23)12(27-8(3)24)15(28-9)21-19-10-13(16)17-5-18-14(10)20-21/h5,9,11-12,15H,4H2,1-3H3,(H2,16,17,18,20)/t9-,11-,12-,15-/m1/s1
• InChIKey: RNXMBDCWXYXFBT-SDBHATRESA-N
• XLogP: -0.87
• TPSA: 170.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.34
LogP ≤ 5	-0.87
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-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate (CID 11811307) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nc3ncnc(N)c3n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate?

The InChIKey is RNXMBDCWXYXFBT-SDBHATRESA-N. The full InChI is InChI=1S/C15H18N6O7/c1-6(22)25-4-9-11(26-7(2)23)12(27-8(3)24)15(28-9)21-19-10-13(16)17-5-18-14(10)20-21/h5,9,11-12,15H,4H2,1-3H3,(H2,16,17,18,20)/t9-,11-,12-,15-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate has a molecular weight of 394.34 g/mol, XLogP of -0.87, 5 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-(7-aminotriazolo[4,5-d]pyrimidin-2-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11811307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).