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

C13H14N4O3 — CID 138579625

IUPAC(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESC#Cc1cn([C@@H]2O[C@H](CO)C[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C13H14N4O3/c1-2-7-4-17(12-10(7)11(14)15-6-16-12)13-9(19)3-8(5-18)20-13/h1,4,6,8-9,13,18-19H,3,5H2,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyGPLSGSIYCJDEQI-IGJMFERPSA-N
MW274.28 g/mol
LogP-0.36
Rot. Bonds2

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

(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 138579625) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
PubChem CID138579625
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESC#Cc1cn([C@@H]2O[C@H](CO)C[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C13H14N4O3/c1-2-7-4-17(12-10(7)11(14)15-6-16-12)13-9(19)3-8(5-18)20-13/h1,4,6,8-9,13,18-19H,3,5H2,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyGPLSGSIYCJDEQI-IGJMFERPSA-N
XLogP-0.36
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.36
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

[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
(2R,3R,5S)-2-[4-amino-5-(4-ethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 138579691
(Z)-3-[4-amino-7-[(3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enal
CID 89009736
(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138565768
2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58777209
(4R,5R)-5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732348
(2R,3R,4R,5R)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-buta-1,3-diynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 24962648
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
4-amino-7-[3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 14730259
4-amino-7-[(2R,3S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 142834340
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol (CID 138579625) is (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol is C#Cc1cn([C@@H]2O[C@H](CO)C[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GPLSGSIYCJDEQI-IGJMFERPSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-7-4-17(12-10(7)11(14)15-6-16-12)13-9(19)3-8(5-18)20-13/h1,4,6,8-9,13,18-19H,3,5H2,(H2,14,15,16)/t8-,9+,13+/m0/s1.
What are the key properties of (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 274.28 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 138579625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).