(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C20H20ClN3O5 — CID 139488623

IUPAC(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20ClN3O5/c1-10-13-4-5-24(19(13)23-8-22-10)20-16(26)15(25)18(29-20)17-14-3-2-12(21)6-11(14)7-27-9-28-17/h2-6,8,15-18,20,25-26H,7,9H2,1H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyWSDNGHACVSEGKR-ILRSOXBSSA-N
MW417.85 g/mol
LogP2.26
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488623) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488623
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20ClN3O5/c1-10-13-4-5-24(19(13)23-8-22-10)20-16(26)15(25)18(29-20)17-14-3-2-12(21)6-11(14)7-27-9-28-17/h2-6,8,15-18,20,25-26H,7,9H2,1H3/t15-,16+,17+,18-,20+/m0/s1
InChIKeyWSDNGHACVSEGKR-ILRSOXBSSA-N
XLogP2.26
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488623) is (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-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-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is WSDNGHACVSEGKR-ILRSOXBSSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-10-13-4-5-24(19(13)23-8-22-10)20-16(26)15(25)18(29-20)17-14-3-2-12(21)6-11(14)7-27-9-28-17/h2-6,8,15-18,20,25-26H,7,9H2,1H3/t15-,16+,17+,18-,20+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 417.85 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).