[(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate

C24H18ClFN4O5 — CID 87182815

IUPAC[(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](c2nc3ncnc(Cl)c3[nH]2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18ClFN4O5/c25-20-17-21(28-12-27-20)30-22(29-17)19-16(26)18(35-24(32)14-9-5-2-6-10-14)15(34-19)11-33-23(31)13-7-3-1-4-8-13/h1-10,12,15-16,18-19H,11H2,(H,27,28,29,30)/t15-,16+,18-,19-/m1/s1
InChIKeyRGDLPRNFRRJHBU-UKBAYJJMSA-N
MW496.88 g/mol
LogP3.87
Rot. Bonds6

About [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 87182815) has the molecular formula C24H18ClFN4O5 and a molecular weight of 496.88 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID87182815
Molecular FormulaC24H18ClFN4O5
Molecular Weight496.88 g/mol
Exact Mass496.09
IUPAC Name[(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](c2nc3ncnc(Cl)c3[nH]2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18ClFN4O5/c25-20-17-21(28-12-27-20)30-22(29-17)19-16(26)18(35-24(32)14-9-5-2-6-10-14)15(34-19)11-33-23(31)13-7-3-1-4-8-13/h1-10,12,15-16,18-19H,11H2,(H,27,28,29,30)/t15-,16+,18-,19-/m1/s1
InChIKeyRGDLPRNFRRJHBU-UKBAYJJMSA-N
XLogP3.87
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-(6-chloro-7H-purin-8-yl)oxolan-2-yl]methyl 2-methylbenzoate
CID 87854131
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 126657768
[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-pyrimidin-2-yloxolan-2-yl]methyl benzoate
CID 22865608
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate (CID 87182815) is [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](c2nc3ncnc(Cl)c3[nH]2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is RGDLPRNFRRJHBU-UKBAYJJMSA-N. The full InChI is InChI=1S/C24H18ClFN4O5/c25-20-17-21(28-12-27-20)30-22(29-17)19-16(26)18(35-24(32)14-9-5-2-6-10-14)15(34-19)11-33-23(31)13-7-3-1-4-8-13/h1-10,12,15-16,18-19H,11H2,(H,27,28,29,30)/t15-,16+,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 496.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3-benzoyloxy-5-(6-chloro-7H-purin-8-yl)-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 87182815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).