(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol

C12H16N4O5 — CID 46877246

IUPAC(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
SMILESCOc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C12H16N4O5/c1-12(19)8(18)6(3-17)21-11(12)16-5-15-7-9(16)13-4-14-10(7)20-2/h4-6,8,11,17-19H,3H2,1-2H3/t6-,8-,11?,12-/m1/s1
InChIKeyHFOYSXHOPVYGPB-JZIHMUKYSA-N
MW296.28 g/mol
LogP-1.16
Rot. Bonds3

About (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol

(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol (PubChem CID 46877246) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
PubChem CID46877246
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
SMILESCOc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C12H16N4O5/c1-12(19)8(18)6(3-17)21-11(12)16-5-15-7-9(16)13-4-14-10(7)20-2/h4-6,8,11,17-19H,3H2,1-2H3/t6-,8-,11?,12-/m1/s1
InChIKeyHFOYSXHOPVYGPB-JZIHMUKYSA-N
XLogP-1.16
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 58691067
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
CID 46877227
(2R,3R,4R,5R)-2-[6-[bis(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273504
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-morpholin-4-ylpurin-9-yl)oxolane-3,4-diol
CID 5273495
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(propoxyamino)purin-9-yl]oxolane-3,4-diol
CID 87668297
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol (CID 46877246) is (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol is COc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol?
The InChIKey is HFOYSXHOPVYGPB-JZIHMUKYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-12(19)8(18)6(3-17)21-11(12)16-5-15-7-9(16)13-4-14-10(7)20-2/h4-6,8,11,17-19H,3H2,1-2H3/t6-,8-,11?,12-/m1/s1.
What are the key properties of (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol?
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol has a molecular weight of 296.28 g/mol, XLogP of -1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 46877246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).