(2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C17H16ClN3O4S — CID 139488327

IUPAC(2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3sc(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClN3O4S/c1-7-8-2-3-21(16(8)20-6-19-7)17-13(23)12(22)15(25-17)14-9-4-11(18)26-10(9)5-24-14/h2-4,6,12-15,17,22-23H,5H2,1H3/t12-,13+,14+,15-,17+/m0/s1
InChIKeyMZVVKJAAWJLSBS-SOXILONMSA-N
MW393.85 g/mol
LogP2.35
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488327) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488327
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name(2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3sc(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H16ClN3O4S/c1-7-8-2-3-21(16(8)20-6-19-7)17-13(23)12(22)15(25-17)14-9-4-11(18)26-10(9)5-24-14/h2-4,6,12-15,17,22-23H,5H2,1H3/t12-,13+,14+,15-,17+/m0/s1
InChIKeyMZVVKJAAWJLSBS-SOXILONMSA-N
XLogP2.35
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-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-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488327) is (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-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-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCc3sc(Cl)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is MZVVKJAAWJLSBS-SOXILONMSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-7-8-2-3-21(16(8)20-6-19-7)17-13(23)12(22)15(25-17)14-9-4-11(18)26-10(9)5-24-14/h2-4,6,12-15,17,22-23H,5H2,1H3/t12-,13+,14+,15-,17+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 393.85 g/mol, XLogP of 2.35, 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-[(4R)-2-chloro-4,6-dihydrothieno[2,3-c]furan-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).