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

C18H18N4O4 — CID 58403785

IUPAC[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
SMILESCc1ncnc2c1ncn2[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C18H18N4O4/c1-11-16-17(20-9-19-11)22(10-21-16)15-7-13(14(8-23)25-15)26-18(24)12-5-3-2-4-6-12/h2-6,9-10,13-15,23H,7-8H2,1H3/t13-,14-,15-/m1/s1
InChIKeyPVUGKBZFKVPFGC-RBSFLKMASA-N
MW354.37 g/mol
LogP1.64
Rot. Bonds4

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

[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate (PubChem CID 58403785) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
PubChem CID58403785
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
SMILESCc1ncnc2c1ncn2[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C18H18N4O4/c1-11-16-17(20-9-19-11)22(10-21-16)15-7-13(14(8-23)25-15)26-18(24)12-5-3-2-4-6-12/h2-6,9-10,13-15,23H,7-8H2,1H3/t13-,14-,15-/m1/s1
InChIKeyPVUGKBZFKVPFGC-RBSFLKMASA-N
XLogP1.64
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
[(2S,3R,5R)-3-amino-5-(6-methylpurin-9-yl)oxolan-2-yl]methanol
CID 58834008
[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
CID 143308708
[(2S,3S,5S)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,5S)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 124717290
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[(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)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
N-[9-[(2R,5R)-4-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66584438

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate (CID 58403785) is [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate is Cc1ncnc2c1ncn2[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O1.
What is the InChIKey of [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate?
The InChIKey is PVUGKBZFKVPFGC-RBSFLKMASA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11-16-17(20-9-19-11)22(10-21-16)15-7-13(14(8-23)25-15)26-18(24)12-5-3-2-4-6-12/h2-6,9-10,13-15,23H,7-8H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate?
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate has a molecular weight of 354.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 58403785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).