[(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane

C53H62ClI2N9O9 — CID 159671719

IUPAC[(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane
SMILESC.C.C.CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cc(C)c3cncnc32)O1.CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cc(I)c3c(Cl)ncnc32)O1.OC[C@@H]1C[C@@H](O)[C@H](n2cc(I)c3cncnc32)O1
InChIInChI=1S/C20H21N3O3.C19H17ClIN3O3.C11H12IN3O3.3CH4/c1-3-15-9-17(26-20(24)14-7-5-4-6-8-14)19(25-15)23-11-13(2)16-10-21-12-22-18(16)23;1-2-12-8-14(27-19(25)11-6-4-3-5-7-11)18(26-12)24-9-13(21)15-16(20)22-10-23-17(15)24;12-8-3-15(10-7(8)2-13-5-14-10)11-9(17)1-6(4-16)18-11;;;/h4-8,10-12,15,17,19H,3,9H2,1-2H3;3-7,9-10,12,14,18H,2,8H2,1H3;2-3,5-6,9,11,16-17H,1,4H2;3*1H4/t15-,17-,19-;12-,14-,18-;6-,9+,11+;;;/m110.../s1
InChIKeyMUBVMDUKSJSVPY-NEULZXHUSA-N
MW1258.39 g/mol
LogP10.86
Rot. Bonds10

About [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane

[(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane (PubChem CID 159671719) has the molecular formula C53H62ClI2N9O9 and a molecular weight of 1258.39 g/mol. Its IUPAC name is [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane.

Molecular Properties

Compound Name[(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane
PubChem CID159671719
Molecular FormulaC53H62ClI2N9O9
Molecular Weight1258.39 g/mol
Exact Mass1257.24
IUPAC Name[(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane
SMILESC.C.C.CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cc(C)c3cncnc32)O1.CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cc(I)c3c(Cl)ncnc32)O1.OC[C@@H]1C[C@@H](O)[C@H](n2cc(I)c3cncnc32)O1
InChIInChI=1S/C20H21N3O3.C19H17ClIN3O3.C11H12IN3O3.3CH4/c1-3-15-9-17(26-20(24)14-7-5-4-6-8-14)19(25-15)23-11-13(2)16-10-21-12-22-18(16)23;1-2-12-8-14(27-19(25)11-6-4-3-5-7-11)18(26-12)24-9-13(21)15-16(20)22-10-23-17(15)24;12-8-3-15(10-7(8)2-13-5-14-10)11-9(17)1-6(4-16)18-11;;;/h4-8,10-12,15,17,19H,3,9H2,1-2H3;3-7,9-10,12,14,18H,2,8H2,1H3;2-3,5-6,9,11,16-17H,1,4H2;3*1H4/t15-,17-,19-;12-,14-,18-;6-,9+,11+;;;/m110.../s1
InChIKeyMUBVMDUKSJSVPY-NEULZXHUSA-N
XLogP10.86
TPSA212.88 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.39
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane with MolForge

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Related Compounds

[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376
[3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 58935286
[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118392955
(2R,3R,5S)-2-(4-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 161069180
[(2R,4S,5R)-5-[4-[amino(methyl)amino]-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59274515
(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138565768
(2R,3R,5S)-2-[4-amino-5-(4-ethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 138579691
(2R,3S,4R,5S)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57063340
[[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135307448
[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
CID 135307447
[(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 126657768
[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate
CID 141246335

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane?
The IUPAC name of [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane (CID 159671719) is [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane.
What is the SMILES notation for [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane?
The canonical SMILES for [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane is C.C.C.CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cc(C)c3cncnc32)O1.CC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](n2cc(I)c3c(Cl)ncnc32)O1.OC[C@@H]1C[C@@H](O)[C@H](n2cc(I)c3cncnc32)O1.
What is the InChIKey of [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane?
The InChIKey is MUBVMDUKSJSVPY-NEULZXHUSA-N. The full InChI is InChI=1S/C20H21N3O3.C19H17ClIN3O3.C11H12IN3O3.3CH4/c1-3-15-9-17(26-20(24)14-7-5-4-6-8-14)19(25-15)23-11-13(2)16-10-21-12-22-18(16)23;1-2-12-8-14(27-19(25)11-6-4-3-5-7-11)18(26-12)24-9-13(21)15-16(20)22-10-23-17(15)24;12-8-3-15(10-7(8)2-13-5-14-10)11-9(17)1-6(4-16)18-11;;;/h4-8,10-12,15,17,19H,3,9H2,1-2H3;3-7,9-10,12,14,18H,2,8H2,1H3;2-3,5-6,9,11,16-17H,1,4H2;3*1H4/t15-,17-,19-;12-,14-,18-;6-,9+,11+;;;/m110.../s1.
What are the key properties of [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane?
[(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane has a molecular weight of 1258.39 g/mol, XLogP of 10.86, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyloxolan-3-yl] benzoate;[(2R,3R,5R)-5-ethyl-2-(5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl] benzoate;(2R,3R,5S)-5-(hydroxymethyl)-2-(5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol;methane is sourced from PubChem (CID 159671719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).