2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol

C14H17N5O2 — CID 21345095

IUPAC2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
SMILESC#CC1(CC)OC(n2cnc3c(N)ncnc32)C(O)C1C
InChIInChI=1S/C14H17N5O2/c1-4-14(5-2)8(3)10(20)13(21-14)19-7-18-9-11(15)16-6-17-12(9)19/h1,6-8,10,13,20H,5H2,2-3H3,(H2,15,16,17)
InChIKeyRWNUSPIORKYPRR-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.72
Rot. Bonds2

About 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol

2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol (PubChem CID 21345095) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
PubChem CID21345095
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol
SMILESC#CC1(CC)OC(n2cnc3c(N)ncnc32)C(O)C1C
InChIInChI=1S/C14H17N5O2/c1-4-14(5-2)8(3)10(20)13(21-14)19-7-18-9-11(15)16-6-17-12(9)19/h1,6-8,10,13,20H,5H2,2-3H3,(H2,15,16,17)
InChIKeyRWNUSPIORKYPRR-UHFFFAOYSA-N
XLogP0.72
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

actinium;bis((2R,5R)-2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol);methanol
CID 159573490
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
(2R,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]purine-2,6-diamine;methane
CID 160922083
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 58013914
(2R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 59968635
[[5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123951451
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
[(2S,3S,5R)-3-amino-5-(6-aminopurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 170544097
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 59138443

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol (CID 21345095) is 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol is C#CC1(CC)OC(n2cnc3c(N)ncnc32)C(O)C1C.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol?
The InChIKey is RWNUSPIORKYPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-4-14(5-2)8(3)10(20)13(21-14)19-7-18-9-11(15)16-6-17-12(9)19/h1,6-8,10,13,20H,5H2,2-3H3,(H2,15,16,17).
What are the key properties of 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol?
2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol has a molecular weight of 287.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-ethyl-5-ethynyl-4-methyloxolan-3-ol is sourced from PubChem (CID 21345095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).