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

C19H18ClN3O4 — CID 139488438

IUPAC(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-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]2OCc3ccc(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClN3O4/c1-9-12-4-5-23(18(12)22-8-21-9)19-15(25)14(24)17(27-19)16-13-6-11(20)3-2-10(13)7-26-16/h2-6,8,14-17,19,24-25H,7H2,1H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyXLDLIFBOVZRYMG-WAXPSYRMSA-N
MW387.82 g/mol
LogP2.28
Rot. Bonds2

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

(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488438) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-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)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488438
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-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]2OCc3ccc(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClN3O4/c1-9-12-4-5-23(18(12)22-8-21-9)19-15(25)14(24)17(27-19)16-13-6-11(20)3-2-10(13)7-26-16/h2-6,8,14-17,19,24-25H,7H2,1H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyXLDLIFBOVZRYMG-WAXPSYRMSA-N
XLogP2.28
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Related Compounds

CID 122497020
CID 122497020
CID 122497021
CID 122497021
CID 122669401
CID 122669401
CID 122497045
CID 122497045
CID 154029228
CID 154029228
CID 138753159
CID 138753159
CID 137479770
CID 137479770
CID 168274283
CID 168274283
CID 44194596
CID 44194596
CID 122482709
CID 122482709
CID 135308090
CID 135308090
CID 139488372
CID 139488372

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-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)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488438) is (2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-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)-6-chloro-1,3-dihydro-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)-6-chloro-1,3-dihydro-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]2OCc3ccc(Cl)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is XLDLIFBOVZRYMG-WAXPSYRMSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-9-12-4-5-23(18(12)22-8-21-9)19-15(25)14(24)17(27-19)16-13-6-11(20)3-2-10(13)7-26-16/h2-6,8,14-17,19,24-25H,7H2,1H3/t14-,15+,16+,17-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 387.82 g/mol, XLogP of 2.28, 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)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).