2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol

C14H18N4O4 — CID 141074801

IUPAC2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
SMILESCC1OC(n2cnc3c(C4CCOC4)ncnc32)C(O)C1O
InChIInChI=1S/C14H18N4O4/c1-7-11(19)12(20)14(22-7)18-6-17-10-9(8-2-3-21-4-8)15-5-16-13(10)18/h5-8,11-12,14,19-20H,2-4H2,1H3
InChIKeyJDIMQVCHTQUCER-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.03
Rot. Bonds2

About 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol

2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol (PubChem CID 141074801) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
PubChem CID141074801
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
SMILESCC1OC(n2cnc3c(C4CCOC4)ncnc32)C(O)C1O
InChIInChI=1S/C14H18N4O4/c1-7-11(19)12(20)14(22-7)18-6-17-10-9(8-2-3-21-4-8)15-5-16-13(10)18/h5-8,11-12,14,19-20H,2-4H2,1H3
InChIKeyJDIMQVCHTQUCER-UHFFFAOYSA-N
XLogP-0.03
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123637701
(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123273527
(2R,3R,4S,5R)-4-amino-2-[6-(cyclopentylamino)purin-9-yl]-5-methyloxolan-3-ol
CID 175676425
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol (CID 141074801) is 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol is CC1OC(n2cnc3c(C4CCOC4)ncnc32)C(O)C1O.
What is the InChIKey of 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol?
The InChIKey is JDIMQVCHTQUCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-7-11(19)12(20)14(22-7)18-6-17-10-9(8-2-3-21-4-8)15-5-16-13(10)18/h5-8,11-12,14,19-20H,2-4H2,1H3.
What are the key properties of 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol?
2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol has a molecular weight of 306.32 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 141074801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).