(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol

C19H19ClN4O5 — CID 139488262

IUPAC(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN4O5/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h1-5,7,12-16,19,25-27H,6H2,(H2,21,22,23)/t12?,13-,14+,15+,16-,19+/m0/s1
InChIKeyHQPIJWPBMNFLDK-KUUSOUCTSA-N
MW418.84 g/mol
LogP0.92
Rot. Bonds2

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

(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (PubChem CID 139488262) has the molecular formula C19H19ClN4O5 and a molecular weight of 418.84 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
PubChem CID139488262
Molecular FormulaC19H19ClN4O5
Molecular Weight418.84 g/mol
Exact Mass418.10
IUPAC Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN4O5/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h1-5,7,12-16,19,25-27H,6H2,(H2,21,22,23)/t12?,13-,14+,15+,16-,19+/m0/s1
InChIKeyHQPIJWPBMNFLDK-KUUSOUCTSA-N
XLogP0.92
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (CID 139488262) is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The InChIKey is HQPIJWPBMNFLDK-KUUSOUCTSA-N. The full InChI is InChI=1S/C19H19ClN4O5/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h1-5,7,12-16,19,25-27H,6H2,(H2,21,22,23)/t12?,13-,14+,15+,16-,19+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol has a molecular weight of 418.84 g/mol, XLogP of 0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3-hydroxy-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 139488262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).