ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane

C25H52FN5O3 — CID 144828838

IUPACethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane
SMILESCC.CC.CC.CC.CCCNc1nc(OCC)c2ncn(C3OC(CO)CC3C)c2n1.CF
InChIInChI=1S/C16H25N5O3.4C2H6.CH3F/c1-4-6-17-16-19-13-12(14(20-16)23-5-2)18-9-21(13)15-10(3)7-11(8-22)24-15;5*1-2/h9-11,15,22H,4-8H2,1-3H3,(H,17,19,20);4*1-2H3;1H3
InChIKeyZXWWYVJSAMEJDD-UHFFFAOYSA-N
MW489.72 g/mol
LogP6.65
Rot. Bonds7

About ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane

ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane (PubChem CID 144828838) has the molecular formula C25H52FN5O3 and a molecular weight of 489.72 g/mol. Its IUPAC name is ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane.

Molecular Properties

Compound Nameethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane
PubChem CID144828838
Molecular FormulaC25H52FN5O3
Molecular Weight489.72 g/mol
Exact Mass489.41
IUPAC Nameethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane
SMILESCC.CC.CC.CC.CCCNc1nc(OCC)c2ncn(C3OC(CO)CC3C)c2n1.CF
InChIInChI=1S/C16H25N5O3.4C2H6.CH3F/c1-4-6-17-16-19-13-12(14(20-16)23-5-2)18-9-21(13)15-10(3)7-11(8-22)24-15;5*1-2/h9-11,15,22H,4-8H2,1-3H3,(H,17,19,20);4*1-2H3;1H3
InChIKeyZXWWYVJSAMEJDD-UHFFFAOYSA-N
XLogP6.65
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
CID 144654161
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57116771
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
2-[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]ethoxy-hydroxy-oxophosphanium
CID 123836908
[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;ethane
CID 145444491
[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 170064725
[[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
CID 144654243
2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
CID 123685936
ethane;N-[9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-yl]-2-methylpropanamide
CID 145444547
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
CID 90085246

Frequently Asked Questions

What is the IUPAC name of ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane?
The IUPAC name of ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane (CID 144828838) is ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane.
What is the SMILES notation for ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane?
The canonical SMILES for ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane is CC.CC.CC.CC.CCCNc1nc(OCC)c2ncn(C3OC(CO)CC3C)c2n1.CF.
What is the InChIKey of ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane?
The InChIKey is ZXWWYVJSAMEJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3.4C2H6.CH3F/c1-4-6-17-16-19-13-12(14(20-16)23-5-2)18-9-21(13)15-10(3)7-11(8-22)24-15;5*1-2/h9-11,15,22H,4-8H2,1-3H3,(H,17,19,20);4*1-2H3;1H3.
What are the key properties of ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane?
ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane has a molecular weight of 489.72 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane is sourced from PubChem (CID 144828838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).