ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol

C29H34N10O4S — CID 142117934

IUPACethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol
SMILESCC.OCC1CCC(n2cnc3c(-c4ccsc4)ncnc32)O1.OCC1CCC(n2cnc3c(-n4cccn4)ncnc32)O1
InChIInChI=1S/C14H14N4O2S.C13H14N6O2.C2H6/c19-5-10-1-2-11(20-10)18-8-17-13-12(9-3-4-21-6-9)15-7-16-14(13)18;20-6-9-2-3-10(21-9)18-8-16-11-12(18)14-7-15-13(11)19-5-1-4-17-19;1-2/h3-4,6-8,10-11,19H,1-2,5H2;1,4-5,7-10,20H,2-3,6H2;1-2H3
InChIKeyXUQLEZKTHAEVQI-UHFFFAOYSA-N
MW618.72 g/mol
LogP3.93
Rot. Bonds6

About ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol

ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol (PubChem CID 142117934) has the molecular formula C29H34N10O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol.

Molecular Properties

Compound Nameethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol
PubChem CID142117934
Molecular FormulaC29H34N10O4S
Molecular Weight618.72 g/mol
Exact Mass618.25
IUPAC Nameethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol
SMILESCC.OCC1CCC(n2cnc3c(-c4ccsc4)ncnc32)O1.OCC1CCC(n2cnc3c(-n4cccn4)ncnc32)O1
InChIInChI=1S/C14H14N4O2S.C13H14N6O2.C2H6/c19-5-10-1-2-11(20-10)18-8-17-13-12(9-3-4-21-6-9)15-7-16-14(13)18;20-6-9-2-3-10(21-9)18-8-16-11-12(18)14-7-15-13(11)19-5-1-4-17-19;1-2/h3-4,6-8,10-11,19H,1-2,5H2;1,4-5,7-10,20H,2-3,6H2;1-2H3
InChIKeyXUQLEZKTHAEVQI-UHFFFAOYSA-N
XLogP3.93
TPSA163.94 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Related Compounds

2-Hydroxymethyl-5-[6-methylamino-2-(4-pyridin-3-yl-pyrazol-1-yl)-purin-9-yl]-tetrahydro-furan-3,4-diol
CID 44396478
US9096589, 1-Methoxy-3-{2-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-2-ol
CID 53250192
(2R,3R,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-[2-[5-(methylamino)thieno[3,2-b]pyridin-2-yl]ethyl]oxolan-3-ol
CID 156326961
7-(2-Thienyl)-3-(2-deoxy-beta-d-ribofuranosyl)-3h-imidazo[4,5-b]pyridine
CID 11515217
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 18725648
(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44627484
(2R,3S,4R,5R)-2-(4-anilino-5-thiophen-2-ylpyrazolo[5,1-f][1,2,4]triazin-7-ium-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 56996517
(2R,3R,5R)-2-(hydroxymethyl)-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-3-ol
CID 57936791
7-(2-Thienyl)-3-(2-deoxy-3-O-acetyl-beta-D-ribofuranosyl)-3H-imidazo[4,5-b]pyridine
CID 67428584
(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68049791
(2R,3S,5R)-2-(hydroxymethyl)-5-[7-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]imidazo[4,5-b]pyridin-3-yl]oxolan-3-ol
CID 68159250
[(2R,3S,5R)-2-(hydroxymethyl)-5-[7-(5-thiophen-2-ylthiophen-2-yl)imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl] acetate
CID 68159268

Frequently Asked Questions

What is the IUPAC name of ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol?
The IUPAC name of ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol (CID 142117934) is ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol.
What is the SMILES notation for ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol?
The canonical SMILES for ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol is CC.OCC1CCC(n2cnc3c(-c4ccsc4)ncnc32)O1.OCC1CCC(n2cnc3c(-n4cccn4)ncnc32)O1.
What is the InChIKey of ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol?
The InChIKey is XUQLEZKTHAEVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S.C13H14N6O2.C2H6/c19-5-10-1-2-11(20-10)18-8-17-13-12(9-3-4-21-6-9)15-7-16-14(13)18;20-6-9-2-3-10(21-9)18-8-16-11-12(18)14-7-15-13(11)19-5-1-4-17-19;1-2/h3-4,6-8,10-11,19H,1-2,5H2;1,4-5,7-10,20H,2-3,6H2;1-2H3.
What are the key properties of ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol?
ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol has a molecular weight of 618.72 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-(6-pyrazol-1-ylpurin-9-yl)oxolan-2-yl]methanol;[5-(6-thiophen-3-ylpurin-9-yl)oxolan-2-yl]methanol is sourced from PubChem (CID 142117934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).