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

C19H18ClN3O5 — CID 139488585

IUPAC(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClN3O5/c1-9-11-4-5-23(18(11)22-7-21-9)19-15(25)14(24)17(28-19)16-12-3-2-10(20)6-13(12)26-8-27-16/h2-7,14-17,19,24-25H,8H2,1H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyAYZVGNRFYKAKOG-WAXPSYRMSA-N
MW403.82 g/mol
LogP2.12
Rot. Bonds2

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

(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 139488585) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-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)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID139488585
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClN3O5/c1-9-11-4-5-23(18(11)22-7-21-9)19-15(25)14(24)17(28-19)16-12-3-2-10(20)6-13(12)26-8-27-16/h2-7,14-17,19,24-25H,8H2,1H3/t14-,15+,16+,17-,19+/m0/s1
InChIKeyAYZVGNRFYKAKOG-WAXPSYRMSA-N
XLogP2.12
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(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
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488492
(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488576
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)oxolane-3,4-diol
CID 175493243
(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 165062759
(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 155311125
7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 159824173
(3R)-3-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-3H-2-benzofuran-1-one
CID 165024101
(2R,3S,4R,5R)-2-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496932
(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6,7-dichloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
CID 155310836
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 165062758

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-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)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 139488585) is (2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-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)-7-chloro-4H-1,3-benzodioxin-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)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is AYZVGNRFYKAKOG-WAXPSYRMSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-9-11-4-5-23(18(11)22-7-21-9)19-15(25)14(24)17(28-19)16-12-3-2-10(20)6-13(12)26-8-27-16/h2-7,14-17,19,24-25H,8H2,1H3/t14-,15+,16+,17-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(4R)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 403.82 g/mol, XLogP of 2.12, 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)-7-chloro-4H-1,3-benzodioxin-4-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 139488585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).