(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C15H17FN6O3 — CID 46182806

IUPAC(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccn[nH]2)c2c(N)ncnc21
InChIInChI=1S/C15H17FN6O3/c1-15(16)11(24)9(5-23)25-14(15)22-4-7(8-2-3-20-21-8)10-12(17)18-6-19-13(10)22/h2-4,6,9,11,14,23-24H,5H2,1H3,(H,20,21)(H2,17,18,19)/t9-,11-,14-,15-/m1/s1
InChIKeySOKHFWGXMBUNEN-NZQZLILVSA-N
MW348.34 g/mol
LogP0.38
Rot. Bonds3

About (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 46182806) has the molecular formula C15H17FN6O3 and a molecular weight of 348.34 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID46182806
Molecular FormulaC15H17FN6O3
Molecular Weight348.34 g/mol
Exact Mass348.13
IUPAC Name(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccn[nH]2)c2c(N)ncnc21
InChIInChI=1S/C15H17FN6O3/c1-15(16)11(24)9(5-23)25-14(15)22-4-7(8-2-3-20-21-8)10-12(17)18-6-19-13(10)22/h2-4,6,9,11,14,23-24H,5H2,1H3,(H,20,21)(H2,17,18,19)/t9-,11-,14-,15-/m1/s1
InChIKeySOKHFWGXMBUNEN-NZQZLILVSA-N
XLogP0.38
TPSA135.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-imidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194497
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194500
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194501
(2R,3R,4S,5R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194591
(2R,3R,4S,5R)-2-[5-fluoro-4-(1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194595
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44626760
7-(2-C-methyl-beta-D-ribofuranosyl)-5-(1H-pyrazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 46182809
[[(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46183272
[[(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46186267
5-(1HPyrrol-2-yl)-7-|A-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49784132
5-(1HPyrrol-3-yl)-7-|A-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 49784133

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 46182806) is (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ccn[nH]2)c2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is SOKHFWGXMBUNEN-NZQZLILVSA-N. The full InChI is InChI=1S/C15H17FN6O3/c1-15(16)11(24)9(5-23)25-14(15)22-4-7(8-2-3-20-21-8)10-12(17)18-6-19-13(10)22/h2-4,6,9,11,14,23-24H,5H2,1H3,(H,20,21)(H2,17,18,19)/t9-,11-,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 348.34 g/mol, XLogP of 0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 46182806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).