[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

C16H14ClN5O4 — CID 10022365

IUPAC[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn([C@@H]3CO[C@H](COC(=O)c4ccccc4)O3)c2n1
InChIInChI=1S/C16H14ClN5O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)/t10-,11-/m0/s1
InChIKeyWLWWFFMPDQZMMO-QWRGUYRKSA-N
MW375.77 g/mol
LogP1.79
Rot. Bonds4

About [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate

[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (PubChem CID 10022365) has the molecular formula C16H14ClN5O4 and a molecular weight of 375.77 g/mol. Its IUPAC name is [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
PubChem CID10022365
Molecular FormulaC16H14ClN5O4
Molecular Weight375.77 g/mol
Exact Mass375.07
IUPAC Name[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn([C@@H]3CO[C@H](COC(=O)c4ccccc4)O3)c2n1
InChIInChI=1S/C16H14ClN5O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)/t10-,11-/m0/s1
InChIKeyWLWWFFMPDQZMMO-QWRGUYRKSA-N
XLogP1.79
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
CID 11222561
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R)-4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methyl acetate
CID 118700032
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol;[4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;2-amino-9-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one;[4-(2-aminopurin-9-yl)-1,3-dioxolan-2-yl]methanol;[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methanol;[4-(6-aminopurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate;[2-(benzoyloxymethyl)-1,3-dioxolan-4-yl] 3-chlorobenzoate;[4-(2,6-diaminopurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 158422573
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate (CID 10022365) is [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is Nc1nc(Cl)c2ncn([C@@H]3CO[C@H](COC(=O)c4ccccc4)O3)c2n1.
What is the InChIKey of [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
The InChIKey is WLWWFFMPDQZMMO-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H14ClN5O4/c17-13-12-14(21-16(18)20-13)22(8-19-12)10-6-24-11(26-10)7-25-15(23)9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2,(H2,18,20,21)/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate?
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate has a molecular weight of 375.77 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10022365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).