[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

C24H19ClFN5O5 — CID 14016765

IUPAC[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3F)c2n1
InChIInChI=1S/C24H19ClFN5O5/c25-19-17-20(30-24(27)29-19)31(12-28-17)21-16(26)18(36-23(33)14-9-5-2-6-10-14)15(35-21)11-34-22(32)13-7-3-1-4-8-13/h1-10,12,15-16,18,21H,11H2,(H2,27,29,30)/t15-,16+,18-,21-/m1/s1
InChIKeyNBBXMRVTXICTEV-VWFIUDSGSA-N
MW511.90 g/mol
LogP3.38
Rot. Bonds6

About [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 14016765) has the molecular formula C24H19ClFN5O5 and a molecular weight of 511.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID14016765
Molecular FormulaC24H19ClFN5O5
Molecular Weight511.90 g/mol
Exact Mass511.11
IUPAC Name[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3F)c2n1
InChIInChI=1S/C24H19ClFN5O5/c25-19-17-20(30-24(27)29-19)31(12-28-17)21-16(26)18(36-23(33)14-9-5-2-6-10-14)15(35-21)11-34-22(32)13-7-3-1-4-8-13/h1-10,12,15-16,18,21H,11H2,(H2,27,29,30)/t15-,16+,18-,21-/m1/s1
InChIKeyNBBXMRVTXICTEV-VWFIUDSGSA-N
XLogP3.38
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.90
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 14016765) is [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is Nc1nc(Cl)c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3F)c2n1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is NBBXMRVTXICTEV-VWFIUDSGSA-N. The full InChI is InChI=1S/C24H19ClFN5O5/c25-19-17-20(30-24(27)29-19)31(12-28-17)21-16(26)18(36-23(33)14-9-5-2-6-10-14)15(35-21)11-34-22(32)13-7-3-1-4-8-13/h1-10,12,15-16,18,21H,11H2,(H2,27,29,30)/t15-,16+,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 511.90 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 14016765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).