[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate

C31H24ClFIN5O5 — CID 101334767

IUPAC[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1F)c1ccccc1
InChIInChI=1S/C31H24ClFIN5O5/c32-31-37-26(35-15-18-8-7-13-21(34)14-18)24-27(38-31)39(17-36-24)28-25(44-30(41)20-11-5-2-6-12-20)23(33)22(43-28)16-42-29(40)19-9-3-1-4-10-19/h1-14,17,22-23,25,28H,15-16H2,(H,35,37,38)/t22-,23-,25-,28-/m1/s1
InChIKeyLUVWZZBDJUUSON-QMHRWYJISA-N
MW727.92 g/mol
LogP6.01
Rot. Bonds9

About [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate (PubChem CID 101334767) has the molecular formula C31H24ClFIN5O5 and a molecular weight of 727.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
PubChem CID101334767
Molecular FormulaC31H24ClFIN5O5
Molecular Weight727.92 g/mol
Exact Mass727.05
IUPAC Name[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1F)c1ccccc1
InChIInChI=1S/C31H24ClFIN5O5/c32-31-37-26(35-15-18-8-7-13-21(34)14-18)24-27(38-31)39(17-36-24)28-25(44-30(41)20-11-5-2-6-12-20)23(33)22(43-28)16-42-29(40)19-9-3-1-4-10-19/h1-14,17,22-23,25,28H,15-16H2,(H,35,37,38)/t22-,23-,25-,28-/m1/s1
InChIKeyLUVWZZBDJUUSON-QMHRWYJISA-N
XLogP6.01
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
(2R,3R,4S,5R)-2-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 10896988
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 24997872
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
(2S,3S,4R,5R)-3-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072
[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
CID 90800194
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate (CID 101334767) is [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1F)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is LUVWZZBDJUUSON-QMHRWYJISA-N. The full InChI is InChI=1S/C31H24ClFIN5O5/c32-31-37-26(35-15-18-8-7-13-21(34)14-18)24-27(38-31)39(17-36-24)28-25(44-30(41)20-11-5-2-6-12-20)23(33)22(43-28)16-42-29(40)19-9-3-1-4-10-19/h1-14,17,22-23,25,28H,15-16H2,(H,35,37,38)/t22-,23-,25-,28-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 727.92 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-benzoyloxy-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 101334767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).