[[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate

C35H37ClFIN4O9 — CID 122482695

About [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate

[[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate (PubChem CID 122482695) has the molecular formula C35H37ClFIN4O9 and a molecular weight of 839.05 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate
• PubChem CID: 122482695
• Molecular Formula: C35H37ClFIN4O9
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.13
• IUPAC Name: [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate
• SMILES: Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1c(I)cn2[C@@H]1O[C@H](C(OC(=O)c2ccccc2)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C35H37ClFIN4O9/c1-17-23-22(38)16-41(28(23)40-31(39-17)42(32(46)50-34(2,3)4)33(47)51-35(5,6)7)29-25(44)24(43)27(48-29)26(19-13-14-20(36)21(37)15-19)49-30(45)18-11-9-8-10-12-18/h8-16,24-27,29,43-44H,1-7H3/t24-,25+,26?,27-,29+/m0/s1
• InChIKey: BTLMONSWGKJHKQ-LNIIHLPVSA-N
• XLogP: 7.03
• TPSA: 162.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate?

The IUPAC name of [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate (CID 122482695) is [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate is Cc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2c1c(I)cn2[C@@H]1O[C@H](C(OC(=O)c2ccccc2)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate?

The InChIKey is BTLMONSWGKJHKQ-LNIIHLPVSA-N. The full InChI is InChI=1S/C35H37ClFIN4O9/c1-17-23-22(38)16-41(28(23)40-31(39-17)42(32(46)50-34(2,3)4)33(47)51-35(5,6)7)29-25(44)24(43)27(48-29)26(19-13-14-20(36)21(37)15-19)49-30(45)18-11-9-8-10-12-18/h8-16,24-27,29,43-44H,1-7H3/t24-,25+,26?,27-,29+/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate?

[[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate has a molecular weight of 839.05 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]-(4-chloro-3-fluorophenyl)methyl] benzoate is sourced from PubChem (CID 122482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).