[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate

C30H21F3N4O10 — CID 70876195

IUPAC[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate
SMILESO=C(OC[C@@]1(O)O[C@H](COC(=O)c2cccnc2F)[C@@H](OC(=O)c2cccnc2F)[C@@H]1OC(=O)c1cccnc1F)c1cccnc1
InChIInChI=1S/C30H21F3N4O10/c31-23-17(6-2-10-35-23)27(39)43-14-20-21(45-28(40)18-7-3-11-36-24(18)32)22(46-29(41)19-8-4-12-37-25(19)33)30(42,47-20)15-44-26(38)16-5-1-9-34-13-16/h1-13,20-22,42H,14-15H2/t20-,21-,22+,30-/m1/s1
InChIKeyVLVZQDKQRIKVMO-XOKRHZQPSA-N
MW654.51 g/mol
LogP2.24
Rot. Bonds10

About [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate

[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate (PubChem CID 70876195) has the molecular formula C30H21F3N4O10 and a molecular weight of 654.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate
PubChem CID70876195
Molecular FormulaC30H21F3N4O10
Molecular Weight654.51 g/mol
Exact Mass654.12
IUPAC Name[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate
SMILESO=C(OC[C@@]1(O)O[C@H](COC(=O)c2cccnc2F)[C@@H](OC(=O)c2cccnc2F)[C@@H]1OC(=O)c1cccnc1F)c1cccnc1
InChIInChI=1S/C30H21F3N4O10/c31-23-17(6-2-10-35-23)27(39)43-14-20-21(45-28(40)18-7-3-11-36-24(18)32)22(46-29(41)19-8-4-12-37-25(19)33)30(42,47-20)15-44-26(38)16-5-1-9-34-13-16/h1-13,20-22,42H,14-15H2/t20-,21-,22+,30-/m1/s1
InChIKeyVLVZQDKQRIKVMO-XOKRHZQPSA-N
XLogP2.24
TPSA186.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate (CID 70876195) is [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate is O=C(OC[C@@]1(O)O[C@H](COC(=O)c2cccnc2F)[C@@H](OC(=O)c2cccnc2F)[C@@H]1OC(=O)c1cccnc1F)c1cccnc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate?
The InChIKey is VLVZQDKQRIKVMO-XOKRHZQPSA-N. The full InChI is InChI=1S/C30H21F3N4O10/c31-23-17(6-2-10-35-23)27(39)43-14-20-21(45-28(40)18-7-3-11-36-24(18)32)22(46-29(41)19-8-4-12-37-25(19)33)30(42,47-20)15-44-26(38)16-5-1-9-34-13-16/h1-13,20-22,42H,14-15H2/t20-,21-,22+,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate?
[(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate has a molecular weight of 654.51 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-bis[(2-fluoropyridine-3-carbonyl)oxy]-5-hydroxy-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl 2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 70876195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).