(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H16N4O4 — CID 59070010

IUPAC(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ncnc2c1nc(C)n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O4/c1-5-8-11(14-4-13-5)16(6(2)15-8)12-10(19)9(18)7(3-17)20-12/h4,7,9-10,12,17-19H,3H2,1-2H3/t7-,9-,10-,12?/m1/s1
InChIKeyKTYFGMIPRBUVEV-IYYKZFDCSA-N
MW280.28 g/mol
LogP-0.95
Rot. Bonds2

About (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59070010) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59070010
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCc1ncnc2c1nc(C)n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16N4O4/c1-5-8-11(14-4-13-5)16(6(2)15-8)12-10(19)9(18)7(3-17)20-12/h4,7,9-10,12,17-19H,3H2,1-2H3/t7-,9-,10-,12?/m1/s1
InChIKeyKTYFGMIPRBUVEV-IYYKZFDCSA-N
XLogP-0.95
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 ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol
CID 59892763
(2R,5R)-2-(6,8-dimethylpurin-9-yl)-4,5-diethyloxolan-3-ol
CID 59892718
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride
CID 25231313
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[[2-(methylamino)ethylamino]methyl]oxolane-3,4-diol
CID 25233766

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 59070010) is (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ncnc2c1nc(C)n2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is KTYFGMIPRBUVEV-IYYKZFDCSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-5-8-11(14-4-13-5)16(6(2)15-8)12-10(19)9(18)7(3-17)20-12/h4,7,9-10,12,17-19H,3H2,1-2H3/t7-,9-,10-,12?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 280.28 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59070010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).