(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol

C13H17N5O3 — CID 155058716

IUPAC(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
SMILESC=C(C)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C13H17N5O3/c1-7(2)20-4-8-3-9(19)13(21-8)18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9,13,19H,1,3-4H2,2H3,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyVFESOBUCFGBYEB-IGJMFERPSA-N
MW291.31 g/mol
LogP0.61
Rot. Bonds4

About (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol

(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol (PubChem CID 155058716) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
PubChem CID155058716
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol
SMILESC=C(C)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C13H17N5O3/c1-7(2)20-4-8-3-9(19)13(21-8)18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9,13,19H,1,3-4H2,2H3,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyVFESOBUCFGBYEB-IGJMFERPSA-N
XLogP0.61
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphite
CID 144900448
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
9-[3-hydroperoxy-5-(hydroperoxymethyl)oxolan-2-yl]purin-6-amine
CID 88990119
[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol (CID 155058716) is (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol is C=C(C)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol?
The InChIKey is VFESOBUCFGBYEB-IGJMFERPSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-7(2)20-4-8-3-9(19)13(21-8)18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9,13,19H,1,3-4H2,2H3,(H2,14,15,16)/t8-,9+,13+/m0/s1.
What are the key properties of (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol?
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol has a molecular weight of 291.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(prop-1-en-2-yloxymethyl)oxolan-3-ol is sourced from PubChem (CID 155058716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).