(2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C21H22ClN3O5 — CID 139488433

IUPAC(2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22ClN3O5/c1-11-14-4-6-25(20(14)24-9-23-11)21-17(27)16(26)19(30-21)18-15-3-2-13(22)8-12(15)5-7-28-10-29-18/h2-4,6,8-9,16-19,21,26-27H,5,7,10H2,1H3/t16-,17+,18+,19-,21+/m0/s1
InChIKeyXYMXBSTTZVCIJA-KWLWEVDOSA-N
MW431.88 g/mol
LogP2.30
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488433) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-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)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488433
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H22ClN3O5/c1-11-14-4-6-25(20(14)24-9-23-11)21-17(27)16(26)19(30-21)18-15-3-2-13(22)8-12(15)5-7-28-10-29-18/h2-4,6,8-9,16-19,21,26-27H,5,7,10H2,1H3/t16-,17+,18+,19-,21+/m0/s1
InChIKeyXYMXBSTTZVCIJA-KWLWEVDOSA-N
XLogP2.30
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-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)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-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)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488433) is (2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-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)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-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)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is XYMXBSTTZVCIJA-KWLWEVDOSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-11-14-4-6-25(20(14)24-9-23-11)21-17(27)16(26)19(30-21)18-15-3-2-13(22)8-12(15)5-7-28-10-29-18/h2-4,6,8-9,16-19,21,26-27H,5,7,10H2,1H3/t16-,17+,18+,19-,21+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 431.88 g/mol, XLogP of 2.30, 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-[(1R)-8-chloro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).