(2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C19H24FN3O3 — CID 171345622

IUPAC(2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCc1ncnc2c1c(C#CC(C)(C)C)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C19H24FN3O3/c1-11-14-12(6-7-18(2,3)4)8-23(16(14)22-10-21-11)17-19(5,20)15(25)13(9-24)26-17/h8,10,13,15,17,24-25H,9H2,1-5H3/t13-,15-,17-,19-/m1/s1
InChIKeyLJYOMDSZXYPQPV-LRCYWBKYSA-N
MW361.42 g/mol
LogP2.12
Rot. Bonds2

About (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 171345622) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID171345622
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name(2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCc1ncnc2c1c(C#CC(C)(C)C)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C19H24FN3O3/c1-11-14-12(6-7-18(2,3)4)8-23(16(14)22-10-21-11)17-19(5,20)15(25)13(9-24)26-17/h8,10,13,15,17,24-25H,9H2,1-5H3/t13-,15-,17-,19-/m1/s1
InChIKeyLJYOMDSZXYPQPV-LRCYWBKYSA-N
XLogP2.12
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 171345622) is (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[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-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is Cc1ncnc2c1c(C#CC(C)(C)C)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is LJYOMDSZXYPQPV-LRCYWBKYSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-11-14-12(6-7-18(2,3)4)8-23(16(14)22-10-21-11)17-19(5,20)15(25)13(9-24)26-17/h8,10,13,15,17,24-25H,9H2,1-5H3/t13-,15-,17-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 361.42 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 171345622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).