[(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane

C34H35F6IN8O16 — CID 161146923

About [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane

[(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane (PubChem CID 161146923) has the molecular formula C34H35F6IN8O16 and a molecular weight of 1052.59 g/mol. Its IUPAC name is [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane
• PubChem CID: 161146923
• Molecular Formula: C34H35F6IN8O16
• Molecular Weight: 1052.59 g/mol
• Exact Mass: 1052.11
• IUPAC Name: [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(C(F)(F)F)nc3c(=O)[nH]cnc32)C(OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C(OC(C)=O)[C@H]1OC(C)=O.FC(F)(F)I
• InChI: InChI=1S/C17H17F3N4O8.C16H18N4O8.CF3I/c1-6(25)29-4-9-11(30-7(2)26)12(31-8(3)27)15(32-9)24-13-10(14(28)22-5-21-13)23-16(24)17(18,19)20;1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24;2-1(3,4)5/h5,9,11-12,15H,4H2,1-3H3,(H,21,22,28);5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24);/t9-,11+,12?,15-;10-,12+,13?,16-;/m11./s1
• InChIKey: UOEIFXZMXRQSPZ-KIUXIULHSA-N
• XLogP: 1.85
• TPSA: 303.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.59
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane?

The IUPAC name of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane (CID 161146923) is [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane.

What is the SMILES notation for [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane?

The canonical SMILES for [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane is CC(=O)OC[C@H]1O[C@@H](n2c(C(F)(F)F)nc3c(=O)[nH]cnc32)C(OC(C)=O)[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C(OC(C)=O)[C@H]1OC(C)=O.FC(F)(F)I.

What is the InChIKey of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane?

The InChIKey is UOEIFXZMXRQSPZ-KIUXIULHSA-N. The full InChI is InChI=1S/C17H17F3N4O8.C16H18N4O8.CF3I/c1-6(25)29-4-9-11(30-7(2)26)12(31-8(3)27)15(32-9)24-13-10(14(28)22-5-21-13)23-16(24)17(18,19)20;1-7(21)25-4-10-12(26-8(2)22)13(27-9(3)23)16(28-10)20-6-19-11-14(20)17-5-18-15(11)24;2-1(3,4)5/h5,9,11-12,15H,4H2,1-3H3,(H,21,22,28);5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24);/t9-,11+,12?,15-;10-,12+,13?,16-;/m11./s1.

What are the key properties of [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane?

[(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane has a molecular weight of 1052.59 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-[6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate;trifluoro(iodo)methane is sourced from PubChem (CID 161146923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).