[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

C17H17N5O4 — CID 57205627

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2[C@H]1CC(OC(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C17H17N5O4/c18-15-14-16(20-8-19-15)22(9-21-14)13-6-11(12(7-23)25-13)26-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-13,23H,6-7H2,(H2,18,19,20)/t11?,12-,13-/m1/s1
InChIKeyALGXLPTVRQAONR-VFRRUGBOSA-N
MW355.35 g/mol
LogP0.91
Rot. Bonds4

About [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 57205627) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID57205627
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESNc1ncnc2c1ncn2[C@H]1CC(OC(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C17H17N5O4/c18-15-14-16(20-8-19-15)22(9-21-14)13-6-11(12(7-23)25-13)26-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-13,23H,6-7H2,(H2,18,19,20)/t11?,12-,13-/m1/s1
InChIKeyALGXLPTVRQAONR-VFRRUGBOSA-N
XLogP0.91
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
CID 10572883
[(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-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
(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
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
CID 85146722
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 57205627) is [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is Nc1ncnc2c1ncn2[C@H]1CC(OC(=O)c2ccccc2)[C@@H](CO)O1.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is ALGXLPTVRQAONR-VFRRUGBOSA-N. The full InChI is InChI=1S/C17H17N5O4/c18-15-14-16(20-8-19-15)22(9-21-14)13-6-11(12(7-23)25-13)26-17(24)10-4-2-1-3-5-10/h1-5,8-9,11-13,23H,6-7H2,(H2,18,19,20)/t11?,12-,13-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate?
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 355.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 57205627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).