(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C21H22ClN3O4 — CID 139488434

IUPAC(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(C)(C)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22ClN3O4/c1-10-12-6-7-25(19(12)24-9-23-10)20-16(27)15(26)18(28-20)17-13-5-4-11(22)8-14(13)21(2,3)29-17/h4-9,15-18,20,26-27H,1-3H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyUAOQEWMOXFGTSR-ILRSOXBSSA-N
MW415.88 g/mol
LogP3.02
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488434) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488434
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(C)(C)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22ClN3O4/c1-10-12-6-7-25(19(12)24-9-23-10)20-16(27)15(26)18(28-20)17-13-5-4-11(22)8-14(13)21(2,3)29-17/h4-9,15-18,20,26-27H,1-3H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyUAOQEWMOXFGTSR-ILRSOXBSSA-N
XLogP3.02
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488434) is (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(C)(C)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is UAOQEWMOXFGTSR-ILRSOXBSSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-10-12-6-7-25(19(12)24-9-23-10)20-16(27)15(26)18(28-20)17-13-5-4-11(22)8-14(13)21(2,3)29-17/h4-9,15-18,20,26-27H,1-3H3/t15-,16+,17+,18-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 415.88 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).