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

C19H18ClFN4O4 — CID 139488257

IUPAC(2R,3R,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClFN4O4/c20-9-1-2-10-8(5-9)3-4-28-15(10)16-13(26)14(27)19(29-16)25-6-11(21)12-17(22)23-7-24-18(12)25/h1-2,5-7,13-16,19,26-27H,3-4H2,(H2,22,23,24)/t13-,14+,15+,16-,19+/m0/s1
InChIKeyDVYGIYCMNUKVBE-IPXJXJKCSA-N
MW420.83 g/mol
LogP1.74
Rot. Bonds2

About (2R,3R,4S,5S)-2-(4-amino-5-fluoropyrrolo[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-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (PubChem CID 139488257) has the molecular formula C19H18ClFN4O4 and a molecular weight of 420.83 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-amino-5-fluoropyrrolo[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-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
PubChem CID139488257
Molecular FormulaC19H18ClFN4O4
Molecular Weight420.83 g/mol
Exact Mass420.10
IUPAC Name(2R,3R,4S,5S)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol
SMILESNc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H18ClFN4O4/c20-9-1-2-10-8(5-9)3-4-28-15(10)16-13(26)14(27)19(29-16)25-6-11(21)12-17(22)23-7-24-18(12)25/h1-2,5-7,13-16,19,26-27H,3-4H2,(H2,22,23,24)/t13-,14+,15+,16-,19+/m0/s1
InChIKeyDVYGIYCMNUKVBE-IPXJXJKCSA-N
XLogP1.74
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S)-2-(4-amino-5-fluoropyrrolo[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-amino-5-fluoropyrrolo[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-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol (CID 139488257) is (2R,3R,4S,5S)-2-(4-amino-5-fluoropyrrolo[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-amino-5-fluoropyrrolo[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-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol is Nc1ncnc2c1c(F)cn2[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-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]oxolane-3,4-diol?
The InChIKey is DVYGIYCMNUKVBE-IPXJXJKCSA-N. The full InChI is InChI=1S/C19H18ClFN4O4/c20-9-1-2-10-8(5-9)3-4-28-15(10)16-13(26)14(27)19(29-16)25-6-11(21)12-17(22)23-7-24-18(12)25/h1-2,5-7,13-16,19,26-27H,3-4H2,(H2,22,23,24)/t13-,14+,15+,16-,19+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-amino-5-fluoropyrrolo[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-amino-5-fluoropyrrolo[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 420.83 g/mol, XLogP of 1.74, 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-amino-5-fluoropyrrolo[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 139488257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).