(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol

C12H16N4O4 — CID 46181794

IUPAC(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-10(19)9(18)8(17)6(2)20-12/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10+,12-/m1/s1
InChIKeyCZCJZKHZQOGBSK-NQRJQWJPSA-N
MW280.28 g/mol
LogP-0.87
Rot. Bonds1

About (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol (PubChem CID 46181794) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
PubChem CID46181794
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-10(19)9(18)8(17)6(2)20-12/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10+,12-/m1/s1
InChIKeyCZCJZKHZQOGBSK-NQRJQWJPSA-N
XLogP-0.87
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol
CID 69219762
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
methane;(2R,4S,5R)-2-methyl-5-(6-methyl-2-propylpurin-9-yl)oxolane-3,4-diol
CID 160881983
2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
CID 141074801
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430
(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816535
(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid
CID 118246302
(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816772
(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123273527

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol (CID 46181794) is (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol is Cc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol?
The InChIKey is CZCJZKHZQOGBSK-NQRJQWJPSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-10(19)9(18)8(17)6(2)20-12/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10+,12-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol has a molecular weight of 280.28 g/mol, XLogP of -0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol is sourced from PubChem (CID 46181794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).