[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate

C18H22N6O3 — CID 67843774

IUPAC[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCN1C=CCC(C(=O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@H]2CO)=C1
InChIInChI=1S/C18H22N6O3/c1-23-4-2-3-11(6-23)18(26)27-8-12-5-14(13(12)7-25)24-10-22-15-16(19)20-9-21-17(15)24/h2,4,6,9-10,12-14,25H,3,5,7-8H2,1H3,(H2,19,20,21)/t12-,13+,14-/m1/s1
InChIKeyHGUDEQARHSIQJN-HZSPNIEDSA-N
MW370.41 g/mol
LogP0.85
Rot. Bonds5

About [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate

[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate (PubChem CID 67843774) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate
PubChem CID67843774
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate
SMILESCN1C=CCC(C(=O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@H]2CO)=C1
InChIInChI=1S/C18H22N6O3/c1-23-4-2-3-11(6-23)18(26)27-8-12-5-14(13(12)7-25)24-10-22-15-16(19)20-9-21-17(15)24/h2,4,6,9-10,12-14,25H,3,5,7-8H2,1H3,(H2,19,20,21)/t12-,13+,14-/m1/s1
InChIKeyHGUDEQARHSIQJN-HZSPNIEDSA-N
XLogP0.85
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018865
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075
[[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]-hydroxymethyl]-ethoxyphosphinic acid
CID 57187218
[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-2,3-bis(phenylmethoxy)cyclopentyl]methanol
CID 10433651
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 136603529
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
cis-(2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentan-1-one
CID 11987727
[2-(6-aminopurin-9-yl)-4-[[(3-chlorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-chlorophenyl) hydrogen phosphate
CID 19018837
methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 102068004

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate (CID 67843774) is [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate is CN1C=CCC(C(=O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)[C@H]2CO)=C1.
What is the InChIKey of [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate?
The InChIKey is HGUDEQARHSIQJN-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-23-4-2-3-11(6-23)18(26)27-8-12-5-14(13(12)7-25)24-10-22-15-16(19)20-9-21-17(15)24/h2,4,6,9-10,12-14,25H,3,5,7-8H2,1H3,(H2,19,20,21)/t12-,13+,14-/m1/s1.
What are the key properties of [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate?
[(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl 1-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 67843774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).