(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol

C11H13N5O4 — CID 160863617

IUPAC(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESC[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]2C(O)[C@@]21O
InChIInChI=1S/C11H13N5O4/c1-10(18)9(20-6-5(17)11(6,10)19)16-3-15-4-7(12)13-2-14-8(4)16/h2-3,5-6,9,17-19H,1H3,(H2,12,13,14)/t5?,6-,9-,10+,11-/m1/s1
InChIKeySKUUVQDWBLEZTO-VOUBYMNESA-N
MW279.26 g/mol
LogP-1.84
Rot. Bonds1

About (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol

(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol (PubChem CID 160863617) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.

Molecular Properties

Compound Name(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
PubChem CID160863617
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
SMILESC[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]2C(O)[C@@]21O
InChIInChI=1S/C11H13N5O4/c1-10(18)9(20-6-5(17)11(6,10)19)16-3-15-4-7(12)13-2-14-8(4)16/h2-3,5-6,9,17-19H,1H3,(H2,12,13,14)/t5?,6-,9-,10+,11-/m1/s1
InChIKeySKUUVQDWBLEZTO-VOUBYMNESA-N
XLogP-1.84
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol with MolForge

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Launch Full Analysis

Related Compounds

3-(6-aminopurin-9-yl)-4-(2-fluoroethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 123831526
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(1-hydroxy-2-methoxyethenyl)-3-methyloxolane-3,4-diol
CID 154073541
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 146193214
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
CID 54484299

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The IUPAC name of (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol (CID 160863617) is (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol.
What is the SMILES notation for (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The canonical SMILES for (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]2C(O)[C@@]21O.
What is the InChIKey of (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
The InChIKey is SKUUVQDWBLEZTO-VOUBYMNESA-N. The full InChI is InChI=1S/C11H13N5O4/c1-10(18)9(20-6-5(17)11(6,10)19)16-3-15-4-7(12)13-2-14-8(4)16/h2-3,5-6,9,17-19H,1H3,(H2,12,13,14)/t5?,6-,9-,10+,11-/m1/s1.
What are the key properties of (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol?
(1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol has a molecular weight of 279.26 g/mol, XLogP of -1.84, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-3-(6-aminopurin-9-yl)-4-methyl-2-oxabicyclo[3.1.0]hexane-4,5,6-triol is sourced from PubChem (CID 160863617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).