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

C31H25Cl2N3O5 — CID 135307410

IUPAC[[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
SMILESCc1nc(Cl)c2ccn([C@@H]3O[C@H](C(OC(=O)c4ccc(-c5ccccc5)cc4)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C31H25Cl2N3O5/c1-17-34-28(33)23-15-16-36(29(23)35-17)30-25(38)24(37)27(40-30)26(20-11-13-22(32)14-12-20)41-31(39)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-16,24-27,30,37-38H,1H3/t24-,25+,26?,27-,30+/m0/s1
InChIKeyINBVAFFZLNVLSN-PUBPHQORSA-N
MW590.46 g/mol
LogP5.93
Rot. Bonds6

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

[[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (PubChem CID 135307410) has the molecular formula C31H25Cl2N3O5 and a molecular weight of 590.46 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
PubChem CID135307410
Molecular FormulaC31H25Cl2N3O5
Molecular Weight590.46 g/mol
Exact Mass589.12
IUPAC Name[[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
SMILESCc1nc(Cl)c2ccn([C@@H]3O[C@H](C(OC(=O)c4ccc(-c5ccccc5)cc4)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C31H25Cl2N3O5/c1-17-34-28(33)23-15-16-36(29(23)35-17)30-25(38)24(37)27(40-30)26(20-11-13-22(32)14-12-20)41-31(39)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-16,24-27,30,37-38H,1H3/t24-,25+,26?,27-,30+/m0/s1
InChIKeyINBVAFFZLNVLSN-PUBPHQORSA-N
XLogP5.93
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.46
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
The IUPAC name of [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (CID 135307410) is [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
The canonical SMILES for [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is Cc1nc(Cl)c2ccn([C@@H]3O[C@H](C(OC(=O)c4ccc(-c5ccccc5)cc4)c4ccc(Cl)cc4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
The InChIKey is INBVAFFZLNVLSN-PUBPHQORSA-N. The full InChI is InChI=1S/C31H25Cl2N3O5/c1-17-34-28(33)23-15-16-36(29(23)35-17)30-25(38)24(37)27(40-30)26(20-11-13-22(32)14-12-20)41-31(39)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-16,24-27,30,37-38H,1H3/t24-,25+,26?,27-,30+/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?
[[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate has a molecular weight of 590.46 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).