(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol

C13H13FN4O3 — CID 140899362

IUPAC(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
SMILES[2H]C#C[C@]1(CO)OC(n2cc(F)c3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C13H13FN4O3/c1-2-13(5-19)8(20)3-9(21-13)18-4-7(14)10-11(15)16-6-17-12(10)18/h1,4,6,8-9,19-20H,3,5H2,(H2,15,16,17)/t8-,9?,13+/m0/s1/i1D
InChIKeyGZEPEXJNAZKFHE-HMKYHZCOSA-N
MW293.28 g/mol
LogP-0.20
Rot. Bonds2

About (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 140899362) has the molecular formula C13H13FN4O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID140899362
Molecular FormulaC13H13FN4O3
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol
SMILES[2H]C#C[C@]1(CO)OC(n2cc(F)c3c(N)ncnc32)C[C@@H]1O
InChIInChI=1S/C13H13FN4O3/c1-2-13(5-19)8(20)3-9(21-13)18-4-7(14)10-11(15)16-6-17-12(10)18/h1,4,6,8-9,19-20H,3,5H2,(H2,15,16,17)/t8-,9?,13+/m0/s1/i1D
InChIKeyGZEPEXJNAZKFHE-HMKYHZCOSA-N
XLogP-0.20
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118392969
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
(3R,4R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethynyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 164603133
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(1R,3R,5R)-3-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-1-ethynyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 131965832
(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 157139793
(2R,3S,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbaldehyde
CID 131965797
[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123855611
1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 131965837
1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 59968629
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol (CID 140899362) is (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol is [2H]C#C[C@]1(CO)OC(n2cc(F)c3c(N)ncnc32)C[C@@H]1O.
What is the InChIKey of (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GZEPEXJNAZKFHE-HMKYHZCOSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-13(5-19)8(20)3-9(21-13)18-4-7(14)10-11(15)16-6-17-12(10)18/h1,4,6,8-9,19-20H,3,5H2,(H2,15,16,17)/t8-,9?,13+/m0/s1/i1D.
What are the key properties of (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 293.28 g/mol, XLogP of -0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(2-deuterioethynyl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 140899362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).