(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol

C15H20BrN5O3 — CID 68933383

IUPAC(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol
SMILESC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](Br)[C@@H]1O
InChIInChI=1S/C15H20BrN5O3/c1-7-11(22)9(16)14(23-7)21-6-18-10-12(17)19-15(20-13(10)21)24-8-4-2-3-5-8/h6-9,11,14,22H,2-5H2,1H3,(H2,17,19,20)/t7-,9-,11-,14-/m1/s1
InChIKeyWOPYBCCJYGULFN-NKNIEXMISA-N
MW398.26 g/mol
LogP1.77
Rot. Bonds3

About (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol

(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol (PubChem CID 68933383) has the molecular formula C15H20BrN5O3 and a molecular weight of 398.26 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol
PubChem CID68933383
Molecular FormulaC15H20BrN5O3
Molecular Weight398.26 g/mol
Exact Mass397.07
IUPAC Name(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol
SMILESC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](Br)[C@@H]1O
InChIInChI=1S/C15H20BrN5O3/c1-7-11(22)9(16)14(23-7)21-6-18-10-12(17)19-15(20-13(10)21)24-8-4-2-3-5-8/h6-9,11,14,22H,2-5H2,1H3,(H2,17,19,20)/t7-,9-,11-,14-/m1/s1
InChIKeyWOPYBCCJYGULFN-NKNIEXMISA-N
XLogP1.77
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-4-amino-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-methyloxolan-3-ol
CID 68931311
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160
(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
CID 68933568
(2R,3R,4S,5R)-2-[6-amino-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 57393394
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 68934015
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid
CID 68931539
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-[(Z)-3-hydroxyprop-1-enyl]oxolane-3,4-diol
CID 68935114
(2S,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(fluoromethyl)-4-(hydroxymethyl)oxolan-3-ol
CID 24753075
1-[[(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]tetrazole-5-carboxylic acid
CID 68937186
2-[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetonitrile
CID 87629494
S-[[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 87627525

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol (CID 68933383) is (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol is C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@H](Br)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol?
The InChIKey is WOPYBCCJYGULFN-NKNIEXMISA-N. The full InChI is InChI=1S/C15H20BrN5O3/c1-7-11(22)9(16)14(23-7)21-6-18-10-12(17)19-15(20-13(10)21)24-8-4-2-3-5-8/h6-9,11,14,22H,2-5H2,1H3,(H2,17,19,20)/t7-,9-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol has a molecular weight of 398.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol is sourced from PubChem (CID 68933383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).