[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol

C13H14N4O2 — CID 142559953

IUPAC[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
SMILESC#Cc1cn(C2CCC(CO)O2)c2ncnc(N)c12
InChIInChI=1S/C13H14N4O2/c1-2-8-5-17(10-4-3-9(6-18)19-10)13-11(8)12(14)15-7-16-13/h1,5,7,9-10,18H,3-4,6H2,(H2,14,15,16)
InChIKeyVKGOHYJAFPIMNN-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.66
Rot. Bonds2

About [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol

[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol (PubChem CID 142559953) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
PubChem CID142559953
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
SMILESC#Cc1cn(C2CCC(CO)O2)c2ncnc(N)c12
InChIInChI=1S/C13H14N4O2/c1-2-8-5-17(10-4-3-9(6-18)19-10)13-11(8)12(14)15-7-16-13/h1,5,7,9-10,18H,3-4,6H2,(H2,14,15,16)
InChIKeyVKGOHYJAFPIMNN-UHFFFAOYSA-N
XLogP0.66
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S)-2-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138579625
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
CID 145263983
[5-[4-amino-5-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methanol
CID 142559976
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
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
1-[4-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanone
CID 141429270
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 14889121

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The IUPAC name of [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol (CID 142559953) is [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol.
What is the SMILES notation for [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The canonical SMILES for [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol is C#Cc1cn(C2CCC(CO)O2)c2ncnc(N)c12.
What is the InChIKey of [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
The InChIKey is VKGOHYJAFPIMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-8-5-17(10-4-3-9(6-18)19-10)13-11(8)12(14)15-7-16-13/h1,5,7,9-10,18H,3-4,6H2,(H2,14,15,16).
What are the key properties of [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol?
[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol has a molecular weight of 258.28 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol is sourced from PubChem (CID 142559953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).