(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol

C12H16N4O4 — CID 58691067

IUPAC(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@]1(C)O
InChIInChI=1S/C12H16N4O4/c1-6-8-10(14-4-13-6)16(5-15-8)11-12(2,19)9(18)7(3-17)20-11/h4-5,7,9,11,17-19H,3H2,1-2H3/t7-,9+,11-,12-/m1/s1
InChIKeyXHWRGILBOVPBLO-OAIFWDMCSA-N
MW280.28 g/mol
LogP-0.86
Rot. Bonds2

About (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol

(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol (PubChem CID 58691067) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
PubChem CID58691067
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@]1(C)O
InChIInChI=1S/C12H16N4O4/c1-6-8-10(14-4-13-6)16(5-15-8)11-12(2,19)9(18)7(3-17)20-11/h4-5,7,9,11,17-19H,3H2,1-2H3/t7-,9+,11-,12-/m1/s1
InChIKeyXHWRGILBOVPBLO-OAIFWDMCSA-N
XLogP-0.86
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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-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-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
(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)-2-[6-[bis(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273504
(3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
CID 46877227
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(7-methyltriazolo[4,5-d]pyrimidin-3-yl)oxolane-3,4-diol
CID 58691071
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(propoxyamino)purin-9-yl]oxolane-3,4-diol
CID 87668297

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol (CID 58691067) is (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol is Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@]1(C)O.
What is the InChIKey of (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is XHWRGILBOVPBLO-OAIFWDMCSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-6-8-10(14-4-13-6)16(5-15-8)11-12(2,19)9(18)7(3-17)20-11/h4-5,7,9,11,17-19H,3H2,1-2H3/t7-,9+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol?
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 280.28 g/mol, XLogP of -0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 58691067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).