2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

C13H16N8O3 — CID 22956072

IUPAC2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
SMILESCc1nc(C)c2ncn(C3OC(c4nnn(C)n4)C(O)C3O)c2n1
InChIInChI=1S/C13H16N8O3/c1-5-7-12(16-6(2)15-5)21(4-14-7)13-9(23)8(22)10(24-13)11-17-19-20(3)18-11/h4,8-10,13,22-23H,1-3H3
InChIKeyVNHHTSGGNDBLRK-UHFFFAOYSA-N
MW332.32 g/mol
LogP-1.04
Rot. Bonds2

About 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol

2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (PubChem CID 22956072) has the molecular formula C13H16N8O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
PubChem CID22956072
Molecular FormulaC13H16N8O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
SMILESCc1nc(C)c2ncn(C3OC(c4nnn(C)n4)C(O)C3O)c2n1
InChIInChI=1S/C13H16N8O3/c1-5-7-12(16-6(2)15-5)21(4-14-7)13-9(23)8(22)10(24-13)11-17-19-20(3)18-11/h4,8-10,13,22-23H,1-3H3
InChIKeyVNHHTSGGNDBLRK-UHFFFAOYSA-N
XLogP-1.04
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.32
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(5R)-2-(6-azido-2-methylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 59902837
(2R,3R,4S,5R)-2-[2,6-bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 70097955
1-[(2S,3S,4R)-5-(6-amino-2-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethanone
CID 59760575
methane;(2R,4S,5R)-2-methyl-5-(6-methyl-2-propylpurin-9-yl)oxolane-3,4-diol
CID 160881983
(2R,3R,4S,5R)-2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 87638500
2-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 87797514
2-[2-[(4-aminocyclohexyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 18625408
(2R,3R,4S,5R)-2-[6-[(4-hydroxycyclohexyl)amino]-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54439971
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,4R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-propan-2-yloxolane-3,4-diol
CID 160993196
(2R,3R,4S,5R)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol
CID 69306799
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?
The IUPAC name of 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol (CID 22956072) is 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?
The canonical SMILES for 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is Cc1nc(C)c2ncn(C3OC(c4nnn(C)n4)C(O)C3O)c2n1.
What is the InChIKey of 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?
The InChIKey is VNHHTSGGNDBLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N8O3/c1-5-7-12(16-6(2)15-5)21(4-14-7)13-9(23)8(22)10(24-13)11-17-19-20(3)18-11/h4,8-10,13,22-23H,1-3H3.
What are the key properties of 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol?
2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol has a molecular weight of 332.32 g/mol, XLogP of -1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpurin-9-yl)-5-(2-methyltetrazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 22956072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).