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

C24H21ClFN5O5 — CID 90346824

IUPAC[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
SMILESNc1nc(Cl)nc2c1ncn2C[C@H](F)C(OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C24H21ClFN5O5/c25-24-29-20(27)18-21(30-24)31(13-28-18)11-16(26)19(36-23(34)15-9-5-2-6-10-15)17(32)12-35-22(33)14-7-3-1-4-8-14/h1-10,13,16-17,19,32H,11-12H2,(H2,27,29,30)/t16-,17+,19?/m0/s1
InChIKeyRCTBNQIUJHLYTB-PZEDNMLSSA-N
MW513.91 g/mol
LogP2.84
Rot. Bonds9

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

[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate (PubChem CID 90346824) has the molecular formula C24H21ClFN5O5 and a molecular weight of 513.91 g/mol. Its IUPAC name is [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
PubChem CID90346824
Molecular FormulaC24H21ClFN5O5
Molecular Weight513.91 g/mol
Exact Mass513.12
IUPAC Name[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate
SMILESNc1nc(Cl)nc2c1ncn2C[C@H](F)C(OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C24H21ClFN5O5/c25-24-29-20(27)18-21(30-24)31(13-28-18)11-16(26)19(36-23(34)15-9-5-2-6-10-15)17(32)12-35-22(33)14-7-3-1-4-8-14/h1-10,13,16-17,19,32H,11-12H2,(H2,27,29,30)/t16-,17+,19?/m0/s1
InChIKeyRCTBNQIUJHLYTB-PZEDNMLSSA-N
XLogP2.84
TPSA142.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.91
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate with MolForge

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Related Compounds

[(2R)-2-[1-(6-amino-2-chloropurin-9-yl)ethoxy]-3-benzoyloxybutyl] benzoate
CID 88559442
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
CID 90213158
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
9-(aminomethyl)-2-chloropurin-6-amine
CID 156571755
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
[6-(6-amino-2-chloropurin-9-yl)-4-benzoyloxy-1-fluoro-2-oxabicyclo[4.1.0]hept-4-en-3-yl]methyl benzoate
CID 123458951
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
CID 23158671
[(2R)-2-[1-(2-amino-6-chloropurin-9-yl)ethoxy]-3,4-dibenzoyloxypentyl] benzoate
CID 88893560
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate?
The IUPAC name of [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate (CID 90346824) is [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate.
What is the SMILES notation for [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate?
The canonical SMILES for [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate is Nc1nc(Cl)nc2c1ncn2C[C@H](F)C(OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate?
The InChIKey is RCTBNQIUJHLYTB-PZEDNMLSSA-N. The full InChI is InChI=1S/C24H21ClFN5O5/c25-24-29-20(27)18-21(30-24)31(13-28-18)11-16(26)19(36-23(34)15-9-5-2-6-10-15)17(32)12-35-22(33)14-7-3-1-4-8-14/h1-10,13,16-17,19,32H,11-12H2,(H2,27,29,30)/t16-,17+,19?/m0/s1.
What are the key properties of [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate?
[(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate has a molecular weight of 513.91 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5-(6-amino-2-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-2-hydroxypentyl] benzoate is sourced from PubChem (CID 90346824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).