2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol

C17H18N8O3S — CID 134460149

IUPAC2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1OC(CSCn2cnc3ncccc32)C(O)C1O
InChIInChI=1S/C17H18N8O3S/c18-14-11-16(21-5-20-14)25(7-22-11)17-13(27)12(26)10(28-17)4-29-8-24-6-23-15-9(24)2-1-3-19-15/h1-3,5-7,10,12-13,17,26-27H,4,8H2,(H2,18,20,21)
InChIKeySOZVTNIUOLSJLU-UHFFFAOYSA-N
MW414.45 g/mol
LogP0.16
Rot. Bonds5

About 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 134460149) has the molecular formula C17H18N8O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID134460149
Molecular FormulaC17H18N8O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1OC(CSCn2cnc3ncccc32)C(O)C1O
InChIInChI=1S/C17H18N8O3S/c18-14-11-16(21-5-20-14)25(7-22-11)17-13(27)12(26)10(28-17)4-29-8-24-6-23-15-9(24)2-1-3-19-15/h1-3,5-7,10,12-13,17,26-27H,4,8H2,(H2,18,20,21)
InChIKeySOZVTNIUOLSJLU-UHFFFAOYSA-N
XLogP0.16
TPSA150.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
CID 134460145
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl thiocyanate
CID 5032106
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol (CID 134460149) is 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2C1OC(CSCn2cnc3ncccc32)C(O)C1O.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is SOZVTNIUOLSJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O3S/c18-14-11-16(21-5-20-14)25(7-22-11)17-13(27)12(26)10(28-17)4-29-8-24-6-23-15-9(24)2-1-3-19-15/h1-3,5-7,10,12-13,17,26-27H,4,8H2,(H2,18,20,21).
What are the key properties of 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol?
2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 414.45 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 134460149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).