methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

C15H19N5O2 — CID 102068004

IUPACmethyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2CC[C@H](n3cnc4c(N)ncnc43)[C@H]21
InChIInChI=1S/C15H19N5O2/c1-22-15(21)9-4-2-8-3-5-10(11(8)9)20-7-19-12-13(16)17-6-18-14(12)20/h6-11H,2-5H2,1H3,(H2,16,17,18)/t8-,9+,10-,11+/m0/s1
InChIKeyKATZCIZYUHUNMT-ZRUFSTJUSA-N
MW301.35 g/mol
LogP1.56
Rot. Bonds2

About methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (PubChem CID 102068004) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID102068004
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Namemethyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2CC[C@H](n3cnc4c(N)ncnc43)[C@H]21
InChIInChI=1S/C15H19N5O2/c1-22-15(21)9-4-2-8-3-5-10(11(8)9)20-7-19-12-13(16)17-6-18-14(12)20/h6-11H,2-5H2,1H3,(H2,16,17,18)/t8-,9+,10-,11+/m0/s1
InChIKeyKATZCIZYUHUNMT-ZRUFSTJUSA-N
XLogP1.56
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
methyl 2-[(1R,3R)-3-(6-aminopurin-9-yl)cyclopentyl]acetate
CID 15659288
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
methyl 2-[4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxyacetate
CID 20779356
butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate
CID 19996044
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568
methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243
9-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10584868
[(1S,2R,4R,5R)-4-(6-aminopurin-9-yl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 102078558

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The IUPAC name of methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (CID 102068004) is methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The canonical SMILES for methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is COC(=O)[C@@H]1CC[C@H]2CC[C@H](n3cnc4c(N)ncnc43)[C@H]21.
What is the InChIKey of methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The InChIKey is KATZCIZYUHUNMT-ZRUFSTJUSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-22-15(21)9-4-2-8-3-5-10(11(8)9)20-7-19-12-13(16)17-6-18-14(12)20/h6-11H,2-5H2,1H3,(H2,16,17,18)/t8-,9+,10-,11+/m0/s1.
What are the key properties of methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is sourced from PubChem (CID 102068004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).