[(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate

C42H37FIN5O5 — CID 118594329

IUPAC[(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CI)[C@H]1C
InChIInChI=1S/C42H37FIN5O5/c1-5-40(53-37(50)29-16-10-7-11-17-29)28(3)41(43,26-44)54-38(40)49-27-45-34-35(49)46-39(47-36(34)52-6-2)48-42(30-18-12-8-13-19-30,31-20-14-9-15-21-31)32-22-24-33(51-4)25-23-32/h1,7-25,27-28,38H,6,26H2,2-4H3,(H,46,47,48)/t28-,38?,40+,41+/m0/s1
InChIKeyDKYIUUNPFQETTE-LTXGUNQHSA-N
MW837.69 g/mol
LogP8.13
Rot. Bonds12

About [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate

[(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 118594329) has the molecular formula C42H37FIN5O5 and a molecular weight of 837.69 g/mol. Its IUPAC name is [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
PubChem CID118594329
Molecular FormulaC42H37FIN5O5
Molecular Weight837.69 g/mol
Exact Mass837.18
IUPAC Name[(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CI)[C@H]1C
InChIInChI=1S/C42H37FIN5O5/c1-5-40(53-37(50)29-16-10-7-11-17-29)28(3)41(43,26-44)54-38(40)49-27-45-34-35(49)46-39(47-36(34)52-6-2)48-42(30-18-12-8-13-19-30,31-20-14-9-15-21-31)32-22-24-33(51-4)25-23-32/h1,7-25,27-28,38H,6,26H2,2-4H3,(H,46,47,48)/t28-,38?,40+,41+/m0/s1
InChIKeyDKYIUUNPFQETTE-LTXGUNQHSA-N
XLogP8.13
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.69
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate (CID 118594329) is [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate is C#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(OCC)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)O[C@](F)(CI)[C@H]1C.
What is the InChIKey of [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
The InChIKey is DKYIUUNPFQETTE-LTXGUNQHSA-N. The full InChI is InChI=1S/C42H37FIN5O5/c1-5-40(53-37(50)29-16-10-7-11-17-29)28(3)41(43,26-44)54-38(40)49-27-45-34-35(49)46-39(47-36(34)52-6-2)48-42(30-18-12-8-13-19-30,31-20-14-9-15-21-31)32-22-24-33(51-4)25-23-32/h1,7-25,27-28,38H,6,26H2,2-4H3,(H,46,47,48)/t28-,38?,40+,41+/m0/s1.
What are the key properties of [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate?
[(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 837.69 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 118594329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).