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

C24H20FN5O13 — CID 155596913

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

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate (PubChem CID 155596913) has the molecular formula C24H20FN5O13 and a molecular weight of 605.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
• PubChem CID: 155596913
• Molecular Formula: C24H20FN5O13
• Molecular Weight: 605.44 g/mol
• Exact Mass: 605.10
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
• SMILES: C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C24H20FN5O13/c1-4-24(8-37-20(31)35-6-12-10(2)38-22(33)40-12)14(42-21(32)36-7-13-11(3)39-23(34)41-13)5-15(43-24)30-9-27-16-17(26)28-19(25)29-18(16)30/h1,9,14-15H,5-8H2,2-3H3,(H2,26,28,29)/t14-,15+,24+/m0/s1
• InChIKey: ODWWOMZPJAJIKN-DAOMAXFVSA-N
• XLogP: 1.62
• TPSA: 236.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.44
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate (CID 155596913) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate.

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

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate is C#C[C@]1(COC(=O)OCc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1OC(=O)OCc1oc(=O)oc1C.

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

The InChIKey is ODWWOMZPJAJIKN-DAOMAXFVSA-N. The full InChI is InChI=1S/C24H20FN5O13/c1-4-24(8-37-20(31)35-6-12-10(2)38-22(33)40-12)14(42-21(32)36-7-13-11(3)39-23(34)41-13)5-15(43-24)30-9-27-16-17(26)28-19(25)29-18(16)30/h1,9,14-15H,5-8H2,2-3H3,(H2,26,28,29)/t14-,15+,24+/m0/s1.

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

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate has a molecular weight of 605.44 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 18 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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyloxymethyl]oxolan-3-yl] (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate is sourced from PubChem (CID 155596913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).