[(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate

C21H20ClN5O3 — CID 118594335

IUPAC[(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(Cl)nc(N)nc32)O[C@H](CC)[C@H]1C
InChIInChI=1S/C21H20ClN5O3/c1-4-14-12(3)21(5-2,30-18(28)13-9-7-6-8-10-13)19(29-14)27-11-24-15-16(22)25-20(23)26-17(15)27/h2,6-12,14,19H,4H2,1,3H3,(H2,23,25,26)/t12-,14-,19?,21-/m1/s1
InChIKeyKFBZRHCVBAOFBA-BONUEWESSA-N
MW425.88 g/mol
LogP3.23
Rot. Bonds4

About [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate

[(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate (PubChem CID 118594335) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate
PubChem CID118594335
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name[(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate
SMILESC#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(Cl)nc(N)nc32)O[C@H](CC)[C@H]1C
InChIInChI=1S/C21H20ClN5O3/c1-4-14-12(3)21(5-2,30-18(28)13-9-7-6-8-10-13)19(29-14)27-11-24-15-16(22)25-20(23)26-17(15)27/h2,6-12,14,19H,4H2,1,3H3,(H2,23,25,26)/t12-,14-,19?,21-/m1/s1
InChIKeyKFBZRHCVBAOFBA-BONUEWESSA-N
XLogP3.23
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-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,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine
CID 160547772
[(3aR,4R,6R,6aR)-3a-ethynyl-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-ethynyl-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-ethyl-3a-ethynyl-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(3aR,4R,6R,6aR)-6-ethyl-3a-ethynyl-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;[(3S,4R,5R)-3-benzoyloxy-5-ethyl-3-ethynyl-4-methyloxolan-2-yl] benzoate;[(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate
CID 161247440
2-[(2R)-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 175408390
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 58981367
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate
CID 90349246
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate (CID 118594335) is [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate is C#C[C@]1(OC(=O)c2ccccc2)C(n2cnc3c(Cl)nc(N)nc32)O[C@H](CC)[C@H]1C.
What is the InChIKey of [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate?
The InChIKey is KFBZRHCVBAOFBA-BONUEWESSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-4-14-12(3)21(5-2,30-18(28)13-9-7-6-8-10-13)19(29-14)27-11-24-15-16(22)25-20(23)26-17(15)27/h2,6-12,14,19H,4H2,1,3H3,(H2,23,25,26)/t12-,14-,19?,21-/m1/s1.
What are the key properties of [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate?
[(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate has a molecular weight of 425.88 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 118594335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).