[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate

C17H16N6O3 — CID 10970206

IUPAC[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@@]12N[C@@H]1CO[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C17H16N6O3/c18-14-13-15(20-8-19-14)23(9-21-13)17-11(22-17)6-25-12(17)7-26-16(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,22H,6-7H2,(H2,18,19,20)/t11-,12-,17+/m1/s1
InChIKeyFRWNYMROXHPCLW-QFSBIZTOSA-N
MW352.35 g/mol
LogP0.29
Rot. Bonds4

About [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate

[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate (PubChem CID 10970206) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate
PubChem CID10970206
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@@]12N[C@@H]1CO[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C17H16N6O3/c18-14-13-15(20-8-19-14)23(9-21-13)17-11(22-17)6-25-12(17)7-26-16(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,22H,6-7H2,(H2,18,19,20)/t11-,12-,17+/m1/s1
InChIKeyFRWNYMROXHPCLW-QFSBIZTOSA-N
XLogP0.29
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
CID 42614942
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
4-(6-aminopurin-9-yl)but-2-ynyl benzoate
CID 10335357
(2R,3R,4R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 67235799
[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate
CID 57161599
[(2R,6R)-6-(6-chloropurin-9-yl)-3,3-difluoro-2,6-dihydropyran-2-yl]methyl benzoate
CID 102039381
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The IUPAC name of [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate (CID 10970206) is [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate.
What is the SMILES notation for [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The canonical SMILES for [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate is Nc1ncnc2c1ncn2[C@@]12N[C@@H]1CO[C@@H]2COC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The InChIKey is FRWNYMROXHPCLW-QFSBIZTOSA-N. The full InChI is InChI=1S/C17H16N6O3/c18-14-13-15(20-8-19-14)23(9-21-13)17-11(22-17)6-25-12(17)7-26-16(24)10-4-2-1-3-5-10/h1-5,8-9,11-12,22H,6-7H2,(H2,18,19,20)/t11-,12-,17+/m1/s1.
What are the key properties of [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate has a molecular weight of 352.35 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate is sourced from PubChem (CID 10970206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).