[(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate

C30H23Cl2N3O5 — CID 135307445

IUPAC[(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
SMILESO=C(OC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H23Cl2N3O5/c31-21-12-10-19(11-13-21)25(40-30(38)20-8-6-18(7-9-20)17-4-2-1-3-5-17)26-23(36)24(37)29(39-26)35-15-14-22-27(32)33-16-34-28(22)35/h1-16,23-26,29,36-37H/t23-,24+,25?,26-,29+/m0/s1
InChIKeyNTONVCZRMQEMPM-OTMSEFBESA-N
MW576.44 g/mol
LogP5.62
Rot. Bonds6

About [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate

[(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 135307445) has the molecular formula C30H23Cl2N3O5 and a molecular weight of 576.44 g/mol. Its IUPAC name is [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
PubChem CID135307445
Molecular FormulaC30H23Cl2N3O5
Molecular Weight576.44 g/mol
Exact Mass575.10
IUPAC Name[(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate
SMILESO=C(OC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H23Cl2N3O5/c31-21-12-10-19(11-13-21)25(40-30(38)20-8-6-18(7-9-20)17-4-2-1-3-5-17)26-23(36)24(37)29(39-26)35-15-14-22-27(32)33-16-34-28(22)35/h1-16,23-26,29,36-37H/t23-,24+,25?,26-,29+/m0/s1
InChIKeyNTONVCZRMQEMPM-OTMSEFBESA-N
XLogP5.62
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The IUPAC name of [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate (CID 135307445) is [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate.
What is the SMILES notation for [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The canonical SMILES for [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate is O=C(OC(c1ccc(Cl)cc1)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
The InChIKey is NTONVCZRMQEMPM-OTMSEFBESA-N. The full InChI is InChI=1S/C30H23Cl2N3O5/c31-21-12-10-19(11-13-21)25(40-30(38)20-8-6-18(7-9-20)17-4-2-1-3-5-17)26-23(36)24(37)29(39-26)35-15-14-22-27(32)33-16-34-28(22)35/h1-16,23-26,29,36-37H/t23-,24+,25?,26-,29+/m0/s1.
What are the key properties of [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate?
[(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 576.44 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-[(2S,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).