[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol

C15H20FN5O3 — CID 123287501

IUPAC[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol
SMILESC=CC1C(CO)OC(n2cnc3c(OCC)nc(N)nc32)C1(C)F
InChIInChI=1S/C15H20FN5O3/c1-4-8-9(6-22)24-13(15(8,3)16)21-7-18-10-11(21)19-14(17)20-12(10)23-5-2/h4,7-9,13,22H,1,5-6H2,2-3H3,(H2,17,19,20)
InChIKeyQXCPAMXNNKPGDM-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.23
Rot. Bonds5

About [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol

[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol (PubChem CID 123287501) has the molecular formula C15H20FN5O3 and a molecular weight of 337.36 g/mol. Its IUPAC name is [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol
PubChem CID123287501
Molecular FormulaC15H20FN5O3
Molecular Weight337.36 g/mol
Exact Mass337.16
IUPAC Name[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol
SMILESC=CC1C(CO)OC(n2cnc3c(OCC)nc(N)nc32)C1(C)F
InChIInChI=1S/C15H20FN5O3/c1-4-8-9(6-22)24-13(15(8,3)16)21-7-18-10-11(21)19-14(17)20-12(10)23-5-2/h4,7-9,13,22H,1,5-6H2,2-3H3,(H2,17,19,20)
InChIKeyQXCPAMXNNKPGDM-UHFFFAOYSA-N
XLogP1.23
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345
5-(2-amino-6-ethoxypurin-9-yl)-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 123846486
(2R,4S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolane-3,3-diol
CID 90085246
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
CID 118054036
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol?
The IUPAC name of [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol (CID 123287501) is [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol.
What is the SMILES notation for [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol?
The canonical SMILES for [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol is C=CC1C(CO)OC(n2cnc3c(OCC)nc(N)nc32)C1(C)F.
What is the InChIKey of [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol?
The InChIKey is QXCPAMXNNKPGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O3/c1-4-8-9(6-22)24-13(15(8,3)16)21-7-18-10-11(21)19-14(17)20-12(10)23-5-2/h4,7-9,13,22H,1,5-6H2,2-3H3,(H2,17,19,20).
What are the key properties of [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol?
[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol has a molecular weight of 337.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol is sourced from PubChem (CID 123287501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).