[(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol

C17H20N6O2 — CID 21145608

IUPAC[(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)CC1NCc1ccccc1
InChIInChI=1S/C17H20N6O2/c18-15-14-16(21-9-20-15)23(10-22-14)17-13(6-12(8-24)25-17)19-7-11-4-2-1-3-5-11/h1-5,9-10,12-13,17,19,24H,6-8H2,(H2,18,20,21)/t12-,13?,17+/m0/s1
InChIKeyWREDAANYCRGDHQ-GFMNRZNCSA-N
MW340.39 g/mol
LogP0.85
Rot. Bonds5

About [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol

[(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol (PubChem CID 21145608) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol
PubChem CID21145608
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name[(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)CC1NCc1ccccc1
InChIInChI=1S/C17H20N6O2/c18-15-14-16(21-9-20-15)23(10-22-14)17-13(6-12(8-24)25-17)19-7-11-4-2-1-3-5-11/h1-5,9-10,12-13,17,19,24H,6-8H2,(H2,18,20,21)/t12-,13?,17+/m0/s1
InChIKeyWREDAANYCRGDHQ-GFMNRZNCSA-N
XLogP0.85
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
[(2R,4R,5R)-4-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 101351656
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3-deuterio-4-fluorooxolan-2-yl]methanol
CID 10858004
(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 10000074
(2R,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolan-3-ol
CID 174151376
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
[(1S,2R,4S,5R)-4-(6-aminopurin-9-yl)-3-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10634219
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol
CID 131846681
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol (CID 21145608) is [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)CC1NCc1ccccc1.
What is the InChIKey of [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol?
The InChIKey is WREDAANYCRGDHQ-GFMNRZNCSA-N. The full InChI is InChI=1S/C17H20N6O2/c18-15-14-16(21-9-20-15)23(10-22-14)17-13(6-12(8-24)25-17)19-7-11-4-2-1-3-5-11/h1-5,9-10,12-13,17,19,24H,6-8H2,(H2,18,20,21)/t12-,13?,17+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol?
[(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol has a molecular weight of 340.39 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-aminopurin-9-yl)-4-(benzylamino)oxolan-2-yl]methanol is sourced from PubChem (CID 21145608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).