(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

C18H17FN4O3S — CID 171351880

IUPAC(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
SMILESCc1ncnc2c1c(C#Cc1nccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C18H17FN4O3S/c1-10-14-11(3-4-13-20-5-6-27-13)7-23(16(14)22-9-21-10)17-18(2,19)15(25)12(8-24)26-17/h5-7,9,12,15,17,24-25H,8H2,1-2H3/t12-,15-,17-,18-/m1/s1
InChIKeyLPQLMEHTEGQNAR-DGCUDZEOSA-N
MW388.42 g/mol
LogP1.57
Rot. Bonds2

About (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

(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 (PubChem CID 171351880) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171351880
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name(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
SMILESCc1ncnc2c1c(C#Cc1nccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C18H17FN4O3S/c1-10-14-11(3-4-13-20-5-6-27-13)7-23(16(14)22-9-21-10)17-18(2,19)15(25)12(8-24)26-17/h5-7,9,12,15,17,24-25H,8H2,1-2H3/t12-,15-,17-,18-/m1/s1
InChIKeyLPQLMEHTEGQNAR-DGCUDZEOSA-N
XLogP1.57
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 44194405
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-thiophen-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 44626758
(2R,3R,4S,5R)-2-[5-fluoro-4-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626763
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-methyl-5-(3-thienyl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
CID 76321917
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(12-methyl-5-thia-7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-7-yl)oxolane-3,4-diol
CID 137638949
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-methyl-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 168296016
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[4-methyl-5-(2-thienyl)pyrrolo[2,3-d]pyrimidin-7-yl]tetrahydrofuran-3,4-diol
CID 76321916
US10174040, Example 139
CID 124121850
US11524962, Example 52
CID 162505642
(2R,3R,4S,5R)-5-[4-amino-5-(3-thienyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 66553822
(2R,3R,4R,5R)-5-[4-amino-5-(3-thienyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 86573712
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncnc2c1c(C#Cc1nccs1)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-[2-(1,3-thiazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
The InChIKey is LPQLMEHTEGQNAR-DGCUDZEOSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-10-14-11(3-4-13-20-5-6-27-13)7-23(16(14)22-9-21-10)17-18(2,19)15(25)12(8-24)26-17/h5-7,9,12,15,17,24-25H,8H2,1-2H3/t12-,15-,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.42 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(1,3-thiazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol is sourced from PubChem (CID 171351880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).