(2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol

C14H15ClIN3O2 — CID 166767357

IUPAC(2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
SMILESOC1C2CCCCC2O[C@H]1n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C14H15ClIN3O2/c15-12-10-8(16)5-19(13(10)18-6-17-12)14-11(20)7-3-1-2-4-9(7)21-14/h5-7,9,11,14,20H,1-4H2/t7?,9?,11?,14-/m1/s1
InChIKeyLMTXDICNEUKTSW-PNTOACNRSA-N
MW419.65 g/mol
LogP3.14
Rot. Bonds1

About (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol

(2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol (PubChem CID 166767357) has the molecular formula C14H15ClIN3O2 and a molecular weight of 419.65 g/mol. Its IUPAC name is (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol.

Molecular Properties

Compound Name(2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
PubChem CID166767357
Molecular FormulaC14H15ClIN3O2
Molecular Weight419.65 g/mol
Exact Mass418.99
IUPAC Name(2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
SMILESOC1C2CCCCC2O[C@H]1n1cc(I)c2c(Cl)ncnc21
InChIInChI=1S/C14H15ClIN3O2/c15-12-10-8(16)5-19(13(10)18-6-17-12)14-11(20)7-3-1-2-4-9(7)21-14/h5-7,9,11,14,20H,1-4H2/t7?,9?,11?,14-/m1/s1
InChIKeyLMTXDICNEUKTSW-PNTOACNRSA-N
XLogP3.14
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
The IUPAC name of (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol (CID 166767357) is (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol.
What is the SMILES notation for (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
The canonical SMILES for (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol is OC1C2CCCCC2O[C@H]1n1cc(I)c2c(Cl)ncnc21.
What is the InChIKey of (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
The InChIKey is LMTXDICNEUKTSW-PNTOACNRSA-N. The full InChI is InChI=1S/C14H15ClIN3O2/c15-12-10-8(16)5-19(13(10)18-6-17-12)14-11(20)7-3-1-2-4-9(7)21-14/h5-7,9,11,14,20H,1-4H2/t7?,9?,11?,14-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol?
(2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol has a molecular weight of 419.65 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol is sourced from PubChem (CID 166767357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).