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

C19H19ClN4O4 — CID 139488381

IUPAC(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN4O4/c20-10-1-2-11-9(7-10)4-6-27-15(11)16-13(25)14(26)19(28-16)24-5-3-12-17(21)22-8-23-18(12)24/h1-3,5,7-8,13-16,19,25-26H,4,6H2,(H2,21,22,23)/t13-,14+,15+,16-,19+/m0/s1
InChIKeyMURBFVDKWOUNSQ-IPXJXJKCSA-N
MW402.84 g/mol
LogP1.60
Rot. Bonds2

About (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-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-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (PubChem CID 139488381) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-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-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
PubChem CID139488381
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H19ClN4O4/c20-10-1-2-11-9(7-10)4-6-27-15(11)16-13(25)14(26)19(28-16)24-5-3-12-17(21)22-8-23-18(12)24/h1-3,5,7-8,13-16,19,25-26H,4,6H2,(H2,21,22,23)/t13-,14+,15+,16-,19+/m0/s1
InChIKeyMURBFVDKWOUNSQ-IPXJXJKCSA-N
XLogP1.60
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-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-3,4-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-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (CID 139488381) is (2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-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-3,4-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-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(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-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The InChIKey is MURBFVDKWOUNSQ-IPXJXJKCSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c20-10-1-2-11-9(7-10)4-6-27-15(11)16-13(25)14(26)19(28-16)24-5-3-12-17(21)22-8-23-18(12)24/h1-3,5,7-8,13-16,19,25-26H,4,6H2,(H2,21,22,23)/t13-,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-3,4-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-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol has a molecular weight of 402.84 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 8 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-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 139488381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).