2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol

C20H26N6O3 — CID 173380354

IUPAC2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol
SMILESCC(C)(O)O[C@H]1CC(n2cnc3c(N)ncnc32)O[C@@H]1CNCc1ccccc1
InChIInChI=1S/C20H26N6O3/c1-20(2,27)29-14-8-16(26-12-25-17-18(21)23-11-24-19(17)26)28-15(14)10-22-9-13-6-4-3-5-7-13/h3-7,11-12,14-16,22,27H,8-10H2,1-2H3,(H2,21,23,24)/t14-,15+,16?/m0/s1
InChIKeyHPNMLVWGUYSEEU-QMRHZFGWSA-N
MW398.47 g/mol
LogP1.60
Rot. Bonds7

About 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol

2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol (PubChem CID 173380354) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol
PubChem CID173380354
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol
SMILESCC(C)(O)O[C@H]1CC(n2cnc3c(N)ncnc32)O[C@@H]1CNCc1ccccc1
InChIInChI=1S/C20H26N6O3/c1-20(2,27)29-14-8-16(26-12-25-17-18(21)23-11-24-19(17)26)28-15(14)10-22-9-13-6-4-3-5-7-13/h3-7,11-12,14-16,22,27H,8-10H2,1-2H3,(H2,21,23,24)/t14-,15+,16?/m0/s1
InChIKeyHPNMLVWGUYSEEU-QMRHZFGWSA-N
XLogP1.60
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
CID 123507225
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
CID 3011908
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate
CID 84819285
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-(2,2-dimethylpropyl)oxolan-3-yl] tert-butyl hydrogen phosphate;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]purin-6-amine;9-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]purin-6-amine
CID 158667418
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
CID 10572883
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol (CID 173380354) is 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol is CC(C)(O)O[C@H]1CC(n2cnc3c(N)ncnc32)O[C@@H]1CNCc1ccccc1.
What is the InChIKey of 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol?
The InChIKey is HPNMLVWGUYSEEU-QMRHZFGWSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-20(2,27)29-14-8-16(26-12-25-17-18(21)23-11-24-19(17)26)28-15(14)10-22-9-13-6-4-3-5-7-13/h3-7,11-12,14-16,22,27H,8-10H2,1-2H3,(H2,21,23,24)/t14-,15+,16?/m0/s1.
What are the key properties of 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol?
2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol has a molecular weight of 398.47 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-5-(6-aminopurin-9-yl)-2-[(benzylamino)methyl]oxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 173380354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).