(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol

C21H22FN3O3 — CID 171349884

IUPAC(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
SMILESCc1ncnc2c1c(/C=C/c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C21H22FN3O3/c1-13-17-15(9-8-14-6-4-3-5-7-14)10-25(19(17)24-12-23-13)20-21(2,22)18(27)16(11-26)28-20/h3-10,12,16,18,20,26-27H,11H2,1-2H3/b9-8+/t16-,18-,20-,21-/m1/s1
InChIKeyADEVSOLJVHMRRK-AEPRYHLRSA-N
MW383.42 g/mol
LogP2.89
Rot. Bonds4

About (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol

(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol (PubChem CID 171349884) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
PubChem CID171349884
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
SMILESCc1ncnc2c1c(/C=C/c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C21H22FN3O3/c1-13-17-15(9-8-14-6-4-3-5-7-14)10-25(19(17)24-12-23-13)20-21(2,22)18(27)16(11-26)28-20/h3-10,12,16,18,20,26-27H,11H2,1-2H3/b9-8+/t16-,18-,20-,21-/m1/s1
InChIKeyADEVSOLJVHMRRK-AEPRYHLRSA-N
XLogP2.89
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
CID 171358446
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(1,3-thiazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
CID 171351880
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953169
N-[7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953120
(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 89263070
(2R,3R,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 87739575
(2R,3R,5S)-5-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71615265
2-[4-(hydroxyamino)-5-[(E)-2-methoxyethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 21040822
(4R,5R)-5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732421
(3R)-2-[4-amino-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58763896

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol (CID 171349884) is (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol is Cc1ncnc2c1c(/C=C/c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
The InChIKey is ADEVSOLJVHMRRK-AEPRYHLRSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13-17-15(9-8-14-6-4-3-5-7-14)10-25(19(17)24-12-23-13)20-21(2,22)18(27)16(11-26)28-20/h3-10,12,16,18,20,26-27H,11H2,1-2H3/b9-8+/t16-,18-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol has a molecular weight of 383.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol is sourced from PubChem (CID 171349884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).