(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C17H18N6O3 — CID 131845601

IUPAC(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N=Cc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H18N6O3/c18-15-14-16(22-17(21-15)19-7-10-4-2-1-3-5-10)23(9-20-14)13-6-11(25)12(8-24)26-13/h1-5,7,9,11-13,24-25H,6,8H2,(H2,18,21,22)/t11-,12+,13+/m0/s1
InChIKeyWHSFOUVZYCKZDK-YNEHKIRRSA-N
MW354.37 g/mol
LogP0.80
Rot. Bonds4

About (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 131845601) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID131845601
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N=Cc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C17H18N6O3/c18-15-14-16(22-17(21-15)19-7-10-4-2-1-3-5-10)23(9-20-14)13-6-11(25)12(8-24)26-13/h1-5,7,9,11-13,24-25H,6,8H2,(H2,18,21,22)/t11-,12+,13+/m0/s1
InChIKeyWHSFOUVZYCKZDK-YNEHKIRRSA-N
XLogP0.80
TPSA131.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-5-(6-amino-2-azidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 510979
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
(2R,5R)-5-(6-amino-2-iodopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 57002489
(2R,3S,5R)-5-(4-aminoimidazo[4,5-d]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10933976
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(3R,5S,7R)-7-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940460
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
(2R,3R,4S,5R)-2-[6-amino-2-(2-benzylidenehydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66850470
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
CID 10572883
[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate
CID 15216867

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 131845601) is (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1nc(N=Cc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is WHSFOUVZYCKZDK-YNEHKIRRSA-N. The full InChI is InChI=1S/C17H18N6O3/c18-15-14-16(22-17(21-15)19-7-10-4-2-1-3-5-10)23(9-20-14)13-6-11(25)12(8-24)26-13/h1-5,7,9,11-13,24-25H,6,8H2,(H2,18,21,22)/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 354.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-amino-2-(benzylideneamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 131845601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).