[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate

C18H16FN5O8 — CID 172707003

About [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate

[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate (PubChem CID 172707003) has the molecular formula C18H16FN5O8 and a molecular weight of 449.35 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate
• PubChem CID: 172707003
• Molecular Formula: C18H16FN5O8
• Molecular Weight: 449.35 g/mol
• Exact Mass: 449.10
• IUPAC Name: [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate
• SMILES: C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1C(OC(=O)O)c1oc(=O)oc1C
• InChI: InChI=1S/C18H16FN5O8/c1-3-18(5-25)8(12(30-16(26)27)11-7(2)29-17(28)31-11)4-9(32-18)24-6-21-10-13(20)22-15(19)23-14(10)24/h1,6,8-9,12,25H,4-5H2,2H3,(H,26,27)(H2,20,22,23)/t8-,9+,12?,18+/m0/s1
• InChIKey: DSLDLWPPXXATHQ-JECQLQNCSA-N
• XLogP: 0.74
• TPSA: 188.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate?

The IUPAC name of [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate (CID 172707003) is [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate.

What is the SMILES notation for [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate?

The canonical SMILES for [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate is C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@H]1C(OC(=O)O)c1oc(=O)oc1C.

What is the InChIKey of [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate?

The InChIKey is DSLDLWPPXXATHQ-JECQLQNCSA-N. The full InChI is InChI=1S/C18H16FN5O8/c1-3-18(5-25)8(12(30-16(26)27)11-7(2)29-17(28)31-11)4-9(32-18)24-6-21-10-13(20)22-15(19)23-14(10)24/h1,6,8-9,12,25H,4-5H2,2H3,(H,26,27)(H2,20,22,23)/t8-,9+,12?,18+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate?

[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate has a molecular weight of 449.35 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]-(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] hydrogen carbonate is sourced from PubChem (CID 172707003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).