butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate

C15H21N5O4 — CID 19996044

IUPACbutyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1CC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C15H21N5O4/c1-2-3-4-24-15(23)8-5-9(12(22)11(8)21)20-7-19-10-13(16)17-6-18-14(10)20/h6-9,11-12,21-22H,2-5H2,1H3,(H2,16,17,18)
InChIKeyNMIRORLHEYHGPW-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.03
Rot. Bonds5

About butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate

butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate (PubChem CID 19996044) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate
PubChem CID19996044
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Namebutyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate
SMILESCCCCOC(=O)C1CC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C15H21N5O4/c1-2-3-4-24-15(23)8-5-9(12(22)11(8)21)20-7-19-10-13(16)17-6-18-14(10)20/h6-9,11-12,21-22H,2-5H2,1H3,(H2,16,17,18)
InChIKeyNMIRORLHEYHGPW-UHFFFAOYSA-N
XLogP0.03
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
[(1S,2S,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl] 2,2-dimethylpropanoate
CID 11142243
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
4-(aminomethyl)-2-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 144745895
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol
CID 167435817
(1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-[(E)-2-fluoroethenyl]cyclopentane-1,2-diol
CID 10660300
methyl (1R,3aS,6S,6aR)-6-(6-aminopurin-9-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 102068004
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl octanoate
CID 66553231
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208

Frequently Asked Questions

What is the IUPAC name of butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate?
The IUPAC name of butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate (CID 19996044) is butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate.
What is the SMILES notation for butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate?
The canonical SMILES for butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate is CCCCOC(=O)C1CC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate?
The InChIKey is NMIRORLHEYHGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-2-3-4-24-15(23)8-5-9(12(22)11(8)21)20-7-19-10-13(16)17-6-18-14(10)20/h6-9,11-12,21-22H,2-5H2,1H3,(H2,16,17,18).
What are the key properties of butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate?
butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 19996044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).