[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

C14H17N5O3 — CID 102078558

IUPAC[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H]2O[C@@]12C
InChIInChI=1S/C14H17N5O3/c1-7(20)21-4-8-3-9(11-14(8,2)22-11)19-6-18-10-12(15)16-5-17-13(10)19/h5-6,8-9,11H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9-,11-,14+/m1/s1
InChIKeyDKUMSCWICIMKIN-FTBFGRRBSA-N
MW303.32 g/mol
LogP0.69
Rot. Bonds3

About [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (PubChem CID 102078558) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
PubChem CID102078558
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H]2O[C@@]12C
InChIInChI=1S/C14H17N5O3/c1-7(20)21-4-8-3-9(11-14(8,2)22-11)19-6-18-10-12(15)16-5-17-13(10)19/h5-6,8-9,11H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9-,11-,14+/m1/s1
InChIKeyDKUMSCWICIMKIN-FTBFGRRBSA-N
XLogP0.69
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4R,5R)-4-(6-chloropurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078554
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-bromo-4-fluorooxolan-2-yl]methyl acetate
CID 11610450
9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 22297996
methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 102068004
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1R,2S,3R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-3-methylcyclopentane-1,2-diol
CID 102512363

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The IUPAC name of [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (CID 102078558) is [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H]2O[C@@]12C.
What is the InChIKey of [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The InChIKey is DKUMSCWICIMKIN-FTBFGRRBSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-7(20)21-4-8-3-9(11-14(8,2)22-11)19-6-18-10-12(15)16-5-17-13(10)19/h5-6,8-9,11H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9-,11-,14+/m1/s1.
What are the key properties of [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate has a molecular weight of 303.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is sourced from PubChem (CID 102078558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).